Research activity information

• May 2023 一般社団法人HPCIコンソーシアム, HPCIソフトウェア賞(奨励賞), SALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience)

  山田俊介, 廣川祐太, 飯田健二, 岩田潤一, 野田真史, 乙部智仁, 佐藤駿丞, 篠原康, 竹内嵩, 谷水城, 植本光治, 矢花一浩, 山田篤志


• Oct. 2021 The 5th International Symposium for The Core Research Clusters for Materials Science and Spintronics, and The 4th Symposium on International Joint Graduated Program in Materials Science, Poster Award, Robust interfacial anisotropic orbital moment induced at crystallographically heterogeneous graphene/L10-FePd interface

  H. Naganuma, M. Nishijima, H. Adachi, M. Uemoto, H. Shinya, S. Yasui, H. Morioka, A. Hirata, F. Godel, M-B. Martin, B. Dlubak, P. Seneor, K. Amemiya


• Sep. 2021 The Japan Society of Applied Physics, Poster Award, Anisotropic orbital moment induced at graphene / L10-alloy hybrid interface

  Hiroshi Naganuma, Masahiko Nishijima, Hayato Adachi, Mitsuharu Uemoto, Hikari Shinya, Sintaro Yasui, Hitoshi Morioka, Bruno Dlubak, Pierre Seneor, Kenta Amemiya


• Dec. 2013 第24回光物性研究会, 光物性研究会奨励賞, 半導体ナノギャップ共振器によるラビ分裂の計算

  Mitsuharu Uemoto, Hiroshi Ajiki

• GPU acceleration of overbridging boundary matching method without Green's functions based on real-space finite-difference method

  Takanori Akamatsu, Mitsuharu Uemoto, Yoshiyuki Egami, Tomoya Ono

  Elsevier BV, Jul. 2025, Computer Physics Communications, 312, 109585 - 109585, English

  [Refereed]

  Scientific journal

  Link to Kobe Univ. Repository (Kernel)


• First-principles prediction of nonlinear optical response in silicon nano-grating structures

  G. Matsuura, S. Yamada, T. Otobe, M. Uemoto

  Dec. 2024, Proceedings of the 35th Symposium of Association for Condensed Matter Photophysics, 35, 205 - 208, Japanese, No password

  Symposium

  添付ファイルのURL


• GPU acceleration of conjugate gradient method obtaining Green's function for transport-property calculation

  Takanori Akamatsu, Mitsuharu Uemoto, Yoshiyuki Egami, Tomoya Ono

  Elsevier BV, Feb. 2024, Computer Physics Communications, 295, 108989 - 108989, English

  [Refereed]

  Scientific journal

  Link to Kobe Univ. Repository (Kernel)


• First-principle study of spin transport property in L10-FePd(001)/graphene heterojunction

  Hayato Adachi, Ryusuke Endo, Hikari Shinya, Hiroshi Naganuma, Tomoya Ono, Mitsuharu Uemoto

  In our previous work, we synthesized a metal/2D material heterointerface consisting of L10-ordered iron–palladium (FePd) and graphene (Gr) called FePd(001)/Gr. This system has been explored by both experimental measurements and theoretical calculations. In this study, we focus on a heterojunction composed of FePd and multilayer graphene referred to as FePd(001)/m-Gr/FePd(001), where m represents the number of graphene layers. We perform first-principles calculations to predict their spin-dependent transport properties. The quantitative calculations of spin-resolved conductance and magnetoresistance (MR) ratio (150%–200%) suggest that the proposed structure can function as a magnetic tunnel junction in spintronics applications. We also find that an increase in m not only reduces conductance but also changes transport properties from the tunneling behavior to the graphite π-band-like behavior. Additionally, we investigate the spin-transfer torque-induced magnetization switching behavior of our junction structures using micromagnetic simulations. Furthermore, we examine the impact of lateral displacements (sliding) at the interface and find that the spin transport properties remain robust despite these changes; this is the advantage of two-dimensional material hetero-interfaces over traditional insulating barrier layers such as MgO.

  AIP Publishing, Jan. 2024, Journal of Applied Physics, 135(4) (4), English

  [Refereed]

  Scientific journal

  Link to Kobe Univ. Repository (Kernel)


• Density functional theory study on effect of NO annealing for SiC(0001) surface with atomic-scale steps

  Mitsuharu Uemoto, Nahoto Funaki, Kazuma Yokota, Takuji Hosoi, Tomoya Ono

  Abstract The effect of NO annealing on the electronic structures of the 4H-SiC(0001)/SiO₂ interface with atomic-scale steps is investigated. The characteristic behavior of the conduction band edge (CBE) states is strongly affected by the atomic configurations in the SiO₂ and the step structure, resulting in the discontinuity of the CBE states at the step edges, which prevents carriers from penetrating from the source to drain and decreases the mobile carrier density. We found that the behavior of the CBE states becomes independent from the atomic configuration of the SiO₂ and the density of the discontinuities is reduced after NO annealing.

  Lead, IOP Publishing, Jan. 2024, Applied Physics Express

  [Refereed]

  Scientific journal

  Link to Kobe Univ. Repository (Kernel)


• Insertion of methylene groups to functional molecule for high thermal stability and superior functionality of single-molecule transistors: first-principles study

  Miku Furushima, Mitsuharu Uemoto, Dongbao Yin, Seiichiro Izawa, Ryo Shintani, Yutaka Majima, Tomoya Ono

  2024, New Journal of Chemistry, 48(36) (36), 16008 - 16014, English

  [Refereed]

  Scientific journal


• Laser writing of preferentially orientated nitrogen-vacancy centers in diamond

  Kohei Kinouchi, Yasuhiko Shimotsuma, Mitsuharu Uemoto, Masanori Fujiwara, Norikazu Mizuochi, Masahiro Shimizu, Kiyotaka Miura

  Elsevier BV, Dec. 2023, Carbon Trends, 100318 - 100318, English

  [Refereed]

  Scientific journal


• First-principles simulation of nonlinear optical properties of nanostructured semiconductors

  木原康輝, 松浦豪介, 山田俊介, 植本光治

  Last, Dec. 2023, 光物性研究会論文集(CD-ROM), 34th, 235 - 238, Japanese


• Valley filters using graphene blister defects from first principles

  Mitsuharu Uemoto, Masaki Nishiura, Tomoya Ono

  Abstract Valleytronics, which makes use of the two valleys in graphenes, attracts considerable attention and a valley filter is expected to be the central component in valleytronics. We propose the application of the graphene valley filter using blister defects to the investigation of the valley-dependent transport properties of the Stone--Wales and blister defects of graphenes by density functional theory calculations. It is found that the intervalley transition from the $\mathbf{K}$ valley to the $\mathbf{K}^\prime$ valleys is completely suppressed in some defects. Using a large bipartite honeycomb cell including several carbon atoms in a cell and replacing atomic orbitals with molecular orbitals in the tight-binding model, we demonstrate analytically and numerically that the symmetry between the A and B sites of the bipartite honeycomb cell contributes to the suppression of the intervalley transition. In addition, the universal rule for the atomic structures of the blisters suppressing the intervalley transition is derived. Furthermore, by introducing additional carbon atoms to graphenes to form blister defects, we can split the energies of the states at which resonant scattering occurs on the $\mathrm{K}$ and $\mathrm{K}^\prime$ channel electrons. Because of this split, the fully valley-polarized current will be achieved by the local application of a gate voltage.

  IOP Publishing, Nov. 2023, Journal of Physics: Condensed Matter, English

  [Refereed]

  Scientific journal


• Twist p_z Orbital and Spin Moment of the Wavy-Graphene/L1₀-FePd Moiré Interface

  H. Naganuma, M. Uemoto, H. Adachi, H. Shinya, I. Mochizuki, M. Kobayashi, A. Hirata, B. Dlubak, T. Ono, P. Seneor, J. Robertson, K. Amemiya

  American Chemical Society (ACS), Jun. 2023, The Journal of Physical Chemistry C

  [Refereed]

  Scientific journal


• Formation of NV centers in diamond by a femtosecond laser single pulse

  Y. Shimotsuma, K. Kinouchi, R. Yanoshita, M. Fujiwara, N. Mizuochi, M. Uemoto, M. Shimizu, K. Miura

  The NV centers in a diamond were successfully created by the femtosecond laser single pulse. We also investigated the effect on the diamond lattice induced by the different laser pulse widths from both experimental and theoretical perspectives. Interestingly, in spite of the high thermal conductivity of a diamond, we found that there is a suitable pulse repetition rate of several tens kHz for the formation of NV center ensembles by the femtosecond laser pulse irradiation.

  Optica Publishing Group, Jan. 2023, Optics Express, 31(2) (2), 1594 - 1594, English

  [Refereed]

  Scientific journal


• First-principles simulation of nonlinear optical properties of III-V semiconductors

  木原康輝, 植本光治

  Last, Dec. 2022, 光物性研究会論文集(CD-ROM), 33rd, 135 - 138, Japanese


• Density functional theory calculations for investigation of atomic structures of 4H-SiC/SiO2 interface after NO annealing

  Naoki Komatsu, Mizuho Ohmoto, Mitsuharu Uemoto, Tomoya Ono

  We propose the atomic structures of the 4H-SiC/[Formula: see text] interface for [Formula: see text] face (1[Formula: see text]00), [Formula: see text] face (11[Formula: see text]0), the C face (000[Formula: see text]), and Si face (0001) after NO annealing using the OH-terminated SiC surface models. Our proposed structures preferentially form at the topmost layers of the SiC side of the interface, which agrees with the experimental finding of secondary-ion mass spectrometry; that is, the N atoms accumulate at the interface. In addition, the areal N-atom density is of the order of [Formula: see text] for each plane, which is also consistent with the experimental result. Moreover, the electronic structure on the interface after NO annealing in which the CO bonds are removed and the nitride layer only at the interface is inserted, is free from gap states, although some interface models before NO annealing include the gap states arising from the CO bonds near the valence band edge of the bandgap. Our results imply that NO annealing can contribute to the reduction in the density of interface defects by forming the nitride layer.

  AIP Publishing, Oct. 2022, Journal of Applied Physics, 132(15) (15), 155701 - 155701, English

  [Refereed]

  Scientific journal

  Link to Kobe Univ. Repository (Kernel)


• Density functional study of twisted graphene L1-FePd heterogeneous interface

  Mitsuharu Uemoto, Hayato Adachi, Hiroshi Naganuma, Tomoya Ono

  Graphene on [Formula: see text]-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this work, we report on the density functional study of its atomic-scale configurations, electronic and magnetic properties, and adsorption mechanism, which have not been well understood in previous experimental studies. We propose various atomic-scale models, including simple nontwisted and low-strain twisted interfaces, and analyze their energetical stability by performing structural optimizations using the van der Waals interactions of both DFT-D2 and optB86b-vdW functionals. The binding energy of the most stable structure reached [Formula: see text] eV/atom for DFT-D2 ([Formula: see text] eV/atom for optB86b-vdW). The calculated FePd-graphene spacing distance was approximately 2 Å, which successfully reproduced the experimental value. We also find out characteristic behaviors: the modulation of [Formula: see text]-bands, the suppression of the site-dependence of adsorption energy, and the rise of moiré-like corrugated buckling. In addition, our atomic structure is expected to help build low-cost computational models for investigating the physical properties of [Formula: see text] alloys/two-dimensional interfaces.

  AIP Publishing, Sep. 2022, Journal of Applied Physics, 132(9) (9), 095301 - 095301, English

  [Refereed]

  Scientific journal

  Link to Kobe Univ. Repository (Kernel)


• Theoretical investigation of vacancy related defects at 4H-SiC(0001̅)/SiO2 interface after wet oxidation

  Mukai Tsunasaki, Tomoya Ono, Mitsuharu Uemoto

  Abstract The stability and formation mechanism of the defects relevant to silicon and carbon vacancies at the 4H-SiC($000\bar{1}$)/SiO₂ interface after wet oxidation are investigated by first-principles calculation based on the density functional theory. The difference in the total energy of the defects agrees with the experimental results concerning the density of defects. We found that the characteristic behaviors of the generation of defects are explained by the positions of vacancies and antisites in the SiC($000\bar{1}$) substrate and that the formation of silicon and carbon vacancies is relevant to the generation mechanism of defects. The generation of silicon and carbon vacancies is attributed to the termination of dangling bonds by H atoms introduced by wet oxidation, resulting in the generation of carbon-antisite–carbon-vacancy and divacancies defects in wet oxidation.

  {IOP} Publishing, Jul. 2022, Japanese Journal of Applied Physics, 61({SH}) ({SH}), SH1001 - SH1001, English

  [Refereed]

  Scientific journal


• First-principles method for nonlinear light propagation at oblique incidence

  Mitsuharu Uemoto, Kazuhiro Yabana

  We have developed a computational method to describe the nonlinear light propagation of an intense and ultrashort pulse at oblique incidence on a flat surface. In the method, coupled equations of macroscopic light propagation and microscopic electron dynamics are simultaneously solved using a multiscale modeling. The microscopic electronic motion is described by first-principles time-dependent density functional theory. The macroscopic Maxwell equations that describe oblique light propagation are transformed into one-dimensional wave equations. As an illustration of the method, light propagation at oblique incidence on a silicon thin film is presented.

  Optica Publishing Group, Jun. 2022, Optics Express, 30(13) (13), 23664 - 23664, English

  [Refereed]

  Scientific journal

  Link to Kobe Univ. Repository (Kernel)


• Unveiling a Chemisorbed Crystallographically Heterogeneous Graphene/L1₀-FePd Interface with a Robust and Perpendicular Orbital Moment

  Hiroshi Naganuma, Masahiko Nishijima, Hayato Adachi, Mitsuharu Uemoto, Hikari Shinya, Shintaro Yasui, Hitoshi Morioka, Akihiko Hirata, Florian Godel, Marie-Blandine Martin, Bruno Dlubak, Pierre Seneor, Kenta Amemiya

  A crystallographically heterogeneous interface was fabricated by growing hexagonal graphene (Gr) using chemical vapor deposition (CVD) on a tetragonal FePd epitaxial film grown by magnetron sputtering. FePd was alternately arranged with Fe and Pd in the vertical direction, and the outermost surface atom was identified primarily as Fe rather than Pd. This means that FePd has a high degree of L10-ordering, and the outermost Fe bonds to the carbon of Gr at the interface. When Gr is grown by CVD, the crystal orientation of hexagonal Gr toward tetragonal L10-FePd selects an energetically stable structure based on the van der Waals (vdW) force. The atomic relationship of Gr/L10-FePd, which is an energetically stable interface, was unveiled theoretically and experimentally. The Gr armchair axis was parallel to FePd [100]L10, where Gr was under a small strain by chemical bonding. Focusing on the interatomic distance between the Gr and FePd layers, the distance was theoretically and experimentally determined to be approximately 0.2 nm. This shorter distance (≈0.2 nm) can be explained by the chemisorption-type vdW force of strong orbital hybridization, rather than the longer distance (≈0.38 nm) of the physisorption-type vdW force. Notably, depth-resolved X-ray magnetic circular dichroism analyses revealed that the orbital magnetic moment (Ml) of Fe in FePd emerged at the Gr/FePd interface (@inner FePd: Ml = 0.16 μB → @Gr/FePd interface: Ml = 0.32 μB). This interfacially enhanced Ml showed obvious anisotropy in the perpendicular direction, which contributed to interfacial perpendicular magnetic anisotropy (IPMA). Moreover, the interfacially enhanced Ml and interfacially enhanced electron density exhibited robustness. It is considered that the shortening of the interatomic distance produces a robust high electron density at the interface, resulting in a chemisorption-type vdW force and orbital hybridization. Eventually, the robust interfacial anisotropic Ml emerged at the crystallographically heterogeneous Gr/L10-FePd interface. From a practical viewpoint, IPMA is useful because it can be incorporated into the large bulk perpendicular magnetic anisotropy (PMA) of L10-FePd. A micromagnetic simulation assuming both PMA and IPMA predicted that perpendicularly magnetized magnetic tunnel junctions (p-MTJs) using Gr/L10-FePd could realize 10-year data retention in a small recording layer with a circular diameter and thickness of 10 and 2 nm, respectively. We unveiled the energetically stable atomic structure in the crystallographically heterogeneous interface, discovered the emergence of the robust IPMA, and predicted that the Gr/L10-FePd p-MTJ is significant for high-density X nm generation magnetic random-access memory (MRAM) applications.

  American Chemical Society (ACS), Mar. 2022, ACS Nano, 16(3) (3), 4139 - 4151, English, International magazine

  [Refereed]

  Scientific journal


• Large-scale ab initio simulation of light–matter interaction at the atomic scale in Fugaku

  Yuta Hirokawa, Atsushi Yamada, Shunsuke Yamada, Masashi Noda, Mitsuharu Uemoto, Taisuke Boku, Kazuhiro Yabana

  In the field of optical science, it is becoming increasingly important to observe and manipulate matter at the atomic scale using ultrashort pulsed light. For the first time, we have performed the ab initio simulation solving the Maxwell equation for light electromagnetic fields, the time-dependent Kohn-Sham equation for electrons, and the Newton equation for ions in extended systems. In the simulation, the most time-consuming parts were stencil and nonlocal pseudopotential operations on the electron orbitals as well as fast Fourier transforms for the electron density. Code optimization was thoroughly performed on the Fujitsu A64FX processor to achieve the highest performance. A simulation of amorphous SiO₂ thin film composed of more than 10,000 atoms was performed using 27,648 nodes of the Fugaku supercomputer. The simulation achieved excellent time-to-solution with the performance close to the maximum possible value in view of the memory bandwidth bound, as well as excellent weak scalability.

  SAGE Publications, Jan. 2022, The International Journal of High Performance Computing Applications, 36(2) (2), 182 - 197, English

  [Refereed]

  Scientific journal


• First-Principles Study on Structure and Anisotropy of High N-atom Density Layer in 4H-SiC

  Mitsuharu Uemoto, Naoki Komatsu, Yoshiyuki Egami, Tomoya Ono

  A nitridation annealing process is well employed to reduce interface trap states that degrade the channel mobility of 4H-SiC/SiO${}_2$ metal-oxide-semiconductor field-effect transistor. In recent experiments, the existence of high N-atom density layers at the annealed interface is reported and their concentrations are known to be anisotropic in the crystal planes. Until now, the role of atomic structure and the electronic states surrounding the N atoms incorporated by the nitridation annealing process on the origin of anisotropy is not well understood. In this work, we propose a simplified atomic-scale model structure of 4H-SiC with the a high N-atom density layer ($\sim 10^{15}~\mathrm{atom}/\mathrm{cm}^2$), which is of the order of the experimental observation. We use bulk 4H-SiC as host crystal and consider several sets of the atomic configurations of the N-atom incorporated structure at the cubic ($k$) and hexagonal ($h$) sites on $a$-, $m$-, and Si- (C-) planes. Based on the density functional theory calculations, we investigate the influence of the energy stability on the distribution directions. Although our bulk model is simplified compared to the realistic interface structures, we confirm significant difference among models and observe that the incorporation of N atoms on the $a$-face is stable. Furthermore, from the analysis of the electronic states, we suggest that this anisotropy of the formation energy originates from the change of the coordinating number due to the difference in geometric configurations of the N-atom incorporated structures.

  Physical Society of Japan, Dec. 2021, Journal of the Physical Society of Japan, 90(12) (12), English

  [Refereed]

  Scientific journal

  Link to Kobe Univ. Repository (Kernel)


• First-principles study of ultrafast saturable absorption of 2D transition metal dichalcogenide monolayers

  村上圭伊, 植本光治

  Last, Dec. 2021, 光物性研究会論文集(CD-ROM), 32nd, 75 - 78, Japanese


• Anisotropic orbital moment induced at graphene / L1₀-alloy hybrid interface

  Naganuma Hiroshi, Nishijima Masahiko, Adachi Hayato, Uemoto Mitsuharu, Shinya Hikari, Yasui Sintaro, Morioka Hitoshi, Dlubak Bruno, Seneor Pierre, Amemiya Kenta

  The Japan Society of Applied Physics, Aug. 2021, JSAP Annual Meetings Extended Abstracts, 2021.2, 1964 - 1964, Japanese


• Erratum: Attosecond state-resolved carrier motion in quantum materials probed by soft x-ray XANES (Appl. Phys Rev. (2021) 8 (011408) DOI: 10.1063/5.0020649)

  Bárbara Buades, Antonio Picón, Emma Berger, Iker León, Nicola Di Palo, Seth L. Cousin, Caterina Cocchi, Eric Pellegrin, Javier Herrero Martin, Samuel Mañas-Valero, Eugenio Coronado, Thomas Danz, Claudia Draxl, Mitsuharu Uemoto, Kazuhiro Yabana, Martin Schultze, Simon Wall, Michael Zürch, Jens Biegert

  American Institute of Physics Inc., Jun. 2021, Applied Physics Reviews, 8(2) (2), English

  Scientific journal


• Attosecond state-resolved carrier motion in quantum materials probed by soft x-ray XANES

  Barbara Buades, Antonio Picon, Emma Berger, Iker Leon, Nicola Di Palo, Seth L. Cousin, Caterina Cocchi, Eric Pellegrin, Javier Herrero Martin, Samuel Manas-Valero, Eugenio Coronado, Thomas Danz, Claudia Draxl, Mitsuharu Uemoto, Kazuhiro Yabana, Martin Schultze, Simon Wall, Michael Zuerch, Jens Biegert

  Mar. 2021, APPLIED PHYSICS REVIEWS, 8(1) (1), English

  [Refereed]


• First-principles study of ultrafast and nonlinear optical properties of graphite thin films

  Mitsuharu Uemoto, Shintaro Kurata, Norihito Kawaguchi, Kazuhiro Yabana

  Feb. 2021, Physical Review B, 103(8) (8), English

  [Refereed]


• Attosecond Soft-X-Ray Spectroscopy in a Transition Metal Dichalcogenide

  Barbara Buades, Iker león, Nicola Di Palo, Daniel E. Rivas, Themistoklis P. H. Sidiropolous, Stefano Severino, Maurizio Reduzzi, Seth Cousin, Michaël Hemmer, Caterina Cocchi, Eric Pellegrin, Javier Herrero-Martín, Samuel Mañas-Valero, Eugenio Coronado, Thomas Danz, Claudia Draxl, Mitsuharu Uemoto, Kazuhiro Yabana, Martin Schultze, Simon Wall, Antonio Picón, Jens Biegert

  Oct. 2019, 2019 Conference on Lasers and Electro-Optics Europe & European Quantum Electronics Conference (CLEO/Europe-EQEC), English

  International conference proceedings


• Nonlinear polarization evolution using time-dependent density functional theory

  Mitsuharu Uemoto, Yuki Kuwabara, Shunsuke A. Sato, Kazuhiro Yabana

  Mar. 2019, The Journal of Chemical Physics, 150(9) (9), 094101, English

  [Refereed]

  Scientific journal


• A first-principles simulation method for ultrafast nano-optics

  Mitsuharu Uemoto, Kazuhiro Yabana, Shunsuke A. Sato, Yuta Hirokawa, Taisuke Boku

  2019, XXI INTERNATIONAL CONFERENCE ON ULTRAFAST PHENOMENA 2018 (UP 2018), 205(04023) (04023), English

  International conference proceedings


• Oblique Light Incident in Maxwell+TDDFT Multiscale Simulation

  M. Uemoto, K. Yabana

  Lead, Dec. 2018, Proceedings of the 29th Symposium of Association for Condensed Matter Photophysics, 205 - 208, Japanese

  Symposium


• SALMON: Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience

  Masashi Noda, Shunsuke A. Sato, Yuta Hirokawa, Mitsuharu Uemoto, Takashi Takeuchi, Shunsuke Yamada, Atsushi Yamada, Yasushi Shinohara, Maiku Yamaguchi, Kenji Iida, Isabella Floss, Tomohito Otobe, Kyung-Min Lee, Kazuya Ishimura, Taisuke Boku, George F. Bertsch, Katsuyuki Nobusada, Kazuhiro Yabana

  Apr. 2018, Computer Physics Communications, 235, 356 - 365, English

  [Refereed]


• 電子動力学シミュレーションコードのメニーコアプロセッサ とGPUにおける性能比較

  朴泰祐, 廣川裕太, 植本光治, 佐藤駿丞, 矢花一浩

  情報処理学会, Mar. 2018, ハイパフォーマンス・コンピューティング研究会報告, Japanese

  Symposium


• TDDFT+Maxwell multiscale method for light propagation calculation in semiconducting media III

  Uemoto,Mitsuharu, Sato,Shunsuke A, Hirokawa,Yuta, Boku,Taisuke, Yabana,Kazuhiro

  The Physical Society of Japan, 2018, Meeting Abstracts of the Physical Society of Japan, 73, 1483 - 1483, Japanese

  Scientific journal


• Performance Optimization and Evaluation of Scalable Optoelectronics Application on Large Scale KNL Cluster

  Yuta Hirokawa, Taisuke Boku, Mitsuharu Uemoto, Shunsuke A. Sato, Kazuhiro Yabana

  2018, HIGH PERFORMANCE COMPUTING, ISC HIGH PERFORMANCE 2018, 10876, 205 - 225, English

  [Refereed]

  International conference proceedings


• 電子動力学シミュレーションARTEDのKNLシステムOakforest-PACSでの全系性能評価

  朴, 泰祐, 廣川裕太, 植本光治, 佐藤駿丞, 矢花一浩

  情報処理学会, Jul. 2017, ハイパフォーマンス・コンピューティング研究会報告, Japanese

  Symposium


• One-dimensional subwavelength position determination exploiting off-axis parabolic mirror

  Kazunori Shibata, Mitsuharu Uemoto

  Jun. 2017, APPLIED PHYSICS EXPRESS, 10(6) (6), English

  [Refereed]

  Scientific journal


• Detailed study of transient anomalous electric field vector focused by parabolic mirror

  Kazunori Shibata, Mitsuharu Uemoto, Mayuko Takai, Shinichi Watanabe

  Mar. 2017, JOURNAL OF OPTICS, 19(3) (3), English

  [Refereed]

  Scientific journal


• Computational materials design for efficient red luminescence: InGaN codoped with Eu and the donor-acceptor pair of Mg and O

  Akira Masago, Mitsuharu Uemoto, Tetsuya Fukushima, Kazunori Sato, Hiroshi Katayama-Yoshida

  Feb. 2017, JAPANESE JOURNAL OF APPLIED PHYSICS, 56(2) (2), English

  [Refereed]

  Scientific journal


• First-principles calculations for saturable absorption in graphite

  Mitsuharu Uemoto, Shintaro Kurata, Norihito Kawaguchi, Kazuhiro Yabana

  2017, Optics InfoBase Conference Papers, 2017, English

  [Refereed]

  International conference proceedings


• Spatial polarization variation in terahertz electromagnetic wave focused by off-axis parabolic mirror

  Mayuko Takai, Kazunori Shibata, Mitsuharu Uemoto, Shinichi Watanabe

  May 2016, APPLIED PHYSICS EXPRESS, 9(5) (5), English

  [Refereed]

  Scientific journal


• Intrinsic formation of electromagnetic divergence and rotation by parabolic focusing

  Kazunori Shibata, Mayuko Takai, Mitsuharu Uemoto, Shinichi Watanabe

  Nov. 2015, PHYSICAL REVIEW A, 92(5) (5), English

  [Refereed]

  Scientific journal


• Conditions for stronger field enhancement of semiconductor bowtie nanoantennas

  Mitsuharu Uemoto, Hiroshi Ajiki

  Apr. 2015, OPTICS LETTERS, 40(8) (8), 1695 - 1698, English

  [Refereed]

  Scientific journal


• Large and well-defined Rabi splitting in a semiconductor nanogap cavity

  Mitsuharu Uemoto, Hiroshi Ajiki

  Sep. 2014, OPTICS EXPRESS, 22(19) (19), 22470 - 22478, English

  [Refereed]

  Scientific journal


• Simulation method for resonant light scattering of exciton confined to arbitrary geometry

  Mitsuharu Uemoto, Hiroshi Ajiki

  Apr. 2014, OPTICS EXPRESS, 22(8) (8), 9450 - 9464, English

  [Refereed]

  Scientific journal


• Calculation of Rabi Splitting by Semiconductor Nano-gap Cavity

  Mitsuharu Uemoto, Hiroshi Ajiki

  Lead, Dec. 2013, Proc. 24th Symp. Assoc. Condensed Matter Photophysics, 24, 459 - 462, Japanese

  Symposium


• Semiconductor nano-gap as a high-Q cavity

  Mitsuharu Uemoto, Hiroshi Ajiki

  Lead, Dec. 2012, Proc. 23th Symp. Assoc. Condensed Matter Photophysics, 23, 418 - 420, Japanese

  Symposium


• Finite Element Method for Electro Magnetic Field Scattering by Confined Exciton II

  Mitsuharu Uemoto, Hiroshi Ajiki

  Lead, Dec. 2011, Proc. 22th Symp. Assoc. Condensed Matter Photophysics, 22, 285 - 289, Japanese

  Symposium


• Finite Element Method for Electro Magnetic Field Scattering by Confined Exciton

  Mitsuharu Uemoto, Hiroshi Ajiki

  Lead, Dec. 2010, Proc. 21th Symp. Assoc. Condensed Matter Photophysics, 21, 391 - 394, Japanese

  Symposium

• DFT study on relation between electronic structure and areal N atom densityat 4H-SiC/SiO₂ after NO annealing

  Nahoto Funaki, Kosei Sugiyama, Mitsuharu Uemoto, Tomoya Ono

  The Japan Society of Applied Physics, 04 Sep. 2024, Extended Abstracts of the 2024 International Conference on Solid State Devices and Materials


• First-Principles Prediction on NO Annealing Effect to SiC(0001) Step Interface

  植本光治, 舩木七星斗, 細井卓治, 小野倫也

  2024, 電子情報通信学会技術研究報告(Web), 124(87(SDM2024 19-25)) (87(SDM2024 19-25))


• Valley-dependent transport property of Stone--Wales and blister defects in graphene

  Mitsuharu Uemoto, Masaki Nishiura, Tomoya Ono

  Valleytronics, which makes use of the two valleys in graphenes, attracts much attention and the valley filter is expected to be central component in valleytronics. We investigate valley-dependent transport properties of the Stone-Wales (SW) and blister defects of graphenes by density functional theory calculations. It is found that the intervalley transition is perfectly suppressed in some structures although the intravalley scattering occurs by the defect states of the SW or blister defects. Using the tight-binding model, the perfect suppression of the intervalley transition in the SW and blister defects is explained by the sublattice symmetry between the A and B sites of the bipartite honeycomb lattice. In addition, introducing the additional carbon atoms to graphenes to form blister defects, the defect states appear near the Fermi level and the energies where the resonant scattering occurs on the $\mathrm{K}$ and $\mathrm{K}^\prime$ channel electrons split. Making use of this splits, the valley-dependent transport property will be achieved by local application of a gate voltage.

  25 May 2023


• Simulation of harmonic generation by silicon nanostructure

  松浦豪介, 木原康輝, 植本光治

  2023, 応用物理学会秋季学術講演会講演予稿集(CD-ROM), 84th


• Laser assisted reduction of magnesium oxide

  柴田一範, 内田成明, 植本光治

  2023, 応用物理学会秋季学術講演会講演予稿集(CD-ROM), 84th


• First-principles calculation for nonlinear nanophotonics devices

  植本光治, 木原康輝

  2023, 応用物理学会春季学術講演会講演予稿集(CD-ROM), 70th


• DFT study on effect of NO annealing on mobility at SiC/SiO₂ with atomic scale steps

  舩木七星斗, 横田知真, 植本光治, 細井卓治, 小野倫也

  2023, 応用物理学会春季学術講演会講演予稿集(CD-ROM), 70th


• Density functional study of atomic and electronic structures of graphene on the FePd(001) surface

  Mitsuharu Uemoto, Hayato Adachi, Hiroshi Naganuma, Tomoya Ono

  We report on the investigation of the atomic-scale structure and electronic properties of graphene(Gr) on the $L1_0$-FePd(001) interface using density functional theory. Although such hetero-interfaces have been experimentally synthesized, due to the significant lattice symmetry mismatch between the graphene and tetragonal alloy surface, a theoretical understanding of the optimal configuration of the carbon atoms is required. In this work, we consider various model structures of twisted and non-twisted FePd(001)/Gr interfaces. To evaluate the stability of our models, we analyzed the adsorption energies per carbon atom by performing structural optimizations, including van der Waals interactions. We found that the most stable structure had an adsorption energy of approximately $\approx -0.109~\mathrm{eV/atom}$ ($-10.5~\mathrm{kJ}/\mathrm{mol}$), and the energy barrier of the slide was smaller than $0.05~\mathrm{meV/atom}$. The FePd-graphene distance was approximately $2$ A., which successfully reproduced the experimental value.

  20 Jan. 2022


• First-principles study on defect structure of SiC(000-1)/SiO₂ interface with wet oxidation

  綱崎夢開, 民部優輝, 植本光治, 小野倫也

  The Japan Society of Applied Physics, 26 Feb. 2021, 応用物理学会春季学術講演会講演予稿集(CD-ROM), 68th, 2697 - 2697, Japanese


• First-principles study of anisotropy of nitrogen incorporation into bulk 4H-SiC

  Komatsu Naoki, Uemoto Mitsuharu, Ono Tomoya

  The Japan Society of Applied Physics, 26 Aug. 2020, JSAP Annual Meetings Extended Abstracts, 2020.2, 2140 - 2140, Japanese


• First-Principles Study of Nitrogen Annealed SiC MOS structure

  植本光治, 小松直貴, 小野倫也

  The Japan Society of Applied Physics, 28 Feb. 2020, 応用物理学会春季学術講演会講演予稿集(CD-ROM), 67th, 3181 - 3181, Japanese


• Maxwell+TDDFT Multiscale Simulation for Nanophotonics

  Uemoto Mitsuharu, Yabana Kazuhiro

  The Physical Society of Japan, 2019, Meeting Abstracts of the Physical Society of Japan, 74.1, 2811 - 2811, Japanese


• Attosecond-resolved petahertz carrier motion in semi-metallic TiS2

  Bárbara Buades, Antonio Picón, Iker León, Nicola Di Palo, Seth L. Cousin, Caterina Cocchi, Eric Pellegrin, Javier Herrero Martin, Samuel Mañas-Valero, Eugenio Coronado, Thomas Danz, Claudia Draxl, Mitsuharu Uemoto, Kazuhiro Yabana, Martin Schultze, Simon Wall, Jens Biegert

  Knowledge about the real-time response of carriers to optical fields in solids is paramount to advance information processing towards optical frequencies or to understand the bottlenecks of light-matter interaction and energy harvesting. Of particular importance are semi-metals and transition metal dichalcogenides due to their small band gap and high carrier mobility. Here, we examine the opto-electronic response of TiS2 to optical excitation by means of attosecond soft x-ray spectroscopy at the L-edges of Ti at 460 eV. Using weak-field infrared single-photon excitation, we examine conditions that avoid excessive excitation, but still attain efficient injection of 0.2% of valence band carriers into the lowest lying conduction band. We demonstrate that the efficient injection and the high- carrier mobility of the conduction band permits leveraging the material to achieve petahertz-speed opto-electronic control of its carriers. Our results are an important step towards understanding the dynamics of carriers and their control under field conditions that are realistic for device implementation in semi-metallic layered materials, thus they may lead to ultrafast and optically controlled field-effect devices and sensors.

  20 Aug. 2018

  Technical report


• First principle electron dynamics simulation for the oblique light propagation in the semiconducting material

  Uemoto Mitsuharu, Yabana Kazuhiro

  The Physical Society of Japan, 2018, Meeting Abstracts of the Physical Society of Japan, 73.2, 948 - 948, Japanese


• One-dimensional subwavelength positioning using off-axis parabolic mirror

  Shibata Kazunori, Uemoto Mitsuharu

  The Physical Society of Japan, 2017, Meeting Abstracts of the Physical Society of Japan, 72(0) (0), 1149 - 1149, Japanese


• TDDFT+Maxwell multiscale method for light propagation calculation in semiconducting media II

  Uemoto Mitsuharu, Sato Shunsuke A., Hirokawa Yuta, Boku Taisuke, Yabana Kazuhiro

  The Physical Society of Japan, 2017, Meeting Abstracts of the Physical Society of Japan, 72(0) (0), 1127 - 1127, Japanese


• TDDFT+Maxwell multiscale method for light propagation calculation in two-dimensional media

  Uemoto Mitsuharu, Sato Shunsuke A., Yabana Kazuhiro

  <p>第一原理間電子状態計算法により強電場下の電子ダイナミクスの理論予測が可能になってきている。我々は、これをFDTDベースの電磁界計算手法と組み合わせたマルチスケールシミュレーション法を独自に提案した。本発表では同手法をもちいた半導体薄膜における光透過・吸収過程の解析について紹介する。</p>

  The Physical Society of Japan, 2017, Meeting Abstracts of the Physical Society of Japan, 72(0) (0), 1438 - 1438, Japanese


• First-principle electron-dynamics calculation for the nonlinear optical properties

  Uemoto Mitsuharu, Sato Shunsuke, Yabana Kazuhiro

  <p>第一原理間電子状態計算法により強電場下の電子ダイナミクスの理論予測が可能になってきている。我々はフェムト秒パルス印加のもとで時間依存密度汎関数理論に基づく実時間第一原理計算を行い、各種パルス形状・強度における誘電分極の時間および空間分布を探査し、それをもとに非線形光学定数の予測、およびその発生メカニズムについて論ずる。</p>

  The Physical Society of Japan, 2016, Meeting Abstracts of the Physical Society of Japan, 71(0) (0), 1432 - 1432, Japanese


• Relationship between incident intensity distribution and electric field vector focused by parabolic mirror

  Shibata Kazunori, Uemoto Mitsuharu

  <p>放物面鏡で直線偏光、一様強度の平面波を集光すると、ある時刻において焦点近傍に発散・回転型の電場ベクトル分布が生成されることを報告した。ガウス分布の場合に、その中心座標によって集光電場ベクトルがどうなるかを調べた。焦点近傍での強度分布はほとんど変わらないが、発散・回転の構造は大きく変化することが分かった。その結果を定量的、定性的に説明する。</p>

  The Physical Society of Japan, 2016, Meeting Abstracts of the Physical Society of Japan, 71(0) (0), 1341 - 1341, Japanese


• 21pBH-7 Frequency dependence of spatio-temporal electric field vector profile of tight-focused terahertz beam by a parabolic mirror

  Takai M., Shibata K., Uemoto M., Watanabe S.

  The Physical Society of Japan, 2016, Meeting Abstracts of the Physical Society of Japan, 71(0) (0), 1542 - 1542, Japanese


• 21pBH-8 Origin and general expression of electric field vector focused by parabolic mirror

  Shibata K., Uemoto M., Takai M., Watanabe S.

  The Physical Society of Japan, 2016, Meeting Abstracts of the Physical Society of Japan, 71(0) (0), 1543 - 1543, Japanese


• 21pBH-9 Emergence, propagation, and disappearance of electric-field vortex focused by the off-axis parabolic mirror

  Uemoto M., Takai M., Watanabe S., Shibata K.

  The Physical Society of Japan, 2016, Meeting Abstracts of the Physical Society of Japan, 71(0) (0), 1544 - 1544, Japanese


• 17aAE-7 Competition between the ferromagnetic and antiferromangetic interaction of Eu ions in Eu-O co-doped GaN

  Uemoto Mitsuharu, Masago Akira, Fukushima Tetsuya, Sato Kazunori, Katayama-Yoshida Hiroshi

  The Physical Society of Japan, 2015, Meeting Abstracts of the Physical Society of Japan, 70(0) (0), 1038 - 1038, Japanese


• 16pCF-13 Distribution of the electromagnetic field vector at the vicinity of the focus reflected by an off-axis parabolic mirror (experiments)

  Takai M., Shibata K., Uemoto M., Watanabe S.

  The Physical Society of Japan, 2015, Meeting Abstracts of the Physical Society of Japan, 70(0) (0), 1189 - 1189, Japanese


• 16pCF-14 Distribution of the electromagnetic field vector at the vicinity of the focus reflected by an off-axis parabolic mirror (theory)

  Shibata K., Takai M., Uemoto M., Watanabe S.

  The Physical Society of Japan, 2015, Meeting Abstracts of the Physical Society of Japan, 70(0) (0), 1190 - 1190, Japanese


• 27pEH-11 The near field enhancement of semiconductor nano-gap

  Uemoto Mitsuharu, Ajiki Hiroshi

  The Physical Society of Japan, 2013, Meeting Abstracts of the Physical Society of Japan, 68(0) (0), 228 - 228, Japanese


• 27pEH-11 The near field enhancement of semiconductor nano-gap

  Uemoto Mitsuharu, Ajiki Hiroshi

  The Physical Society of Japan, 2013, Meeting Abstracts of the Physical Society of Japan, 68(0) (0), 811 - 811, Japanese


• Vacuum field Rabi splitting with semiconducting nano-gap cavity

  Uemoto Mitsuharu, Ajiki Hiroshi

  The Physical Society of Japan, 2013, Meeting Abstracts of the Physical Society of Japan, 68(0) (0), 697 - 697, Japanese


• 18pHB-12 Finite Element Method for Excitonic Mediums III

  Uemoto Mitsuharu, Ajiki Hiroshi

  The Physical Society of Japan, 2012, Meeting Abstracts of the Physical Society of Japan, 67(0) (0), 675 - 675, Japanese


• 23pRB-13 The Finite Element Method for Excitonic Materials II

  Uemoto M., Ajiki H.

  The Physical Society of Japan, 2011, Meeting Abstracts of the Physical Society of Japan, 66(0) (0), 783 - 783, Japanese


• 24aRG-7 The electromagnetic field analysis of excitonic material

  Uemoto M., Ajiki H.

  The Physical Society of Japan, 2010, Meeting Abstracts of the Physical Society of Japan, 65(0) (0), 696 - 696, Japanese

• Progress in Nanophotonics 6 (Nano-Optics and Nanophotonics)

  Takashi Yatsui

  Contributor, p103-133, Springer, Jul. 2021, ISBN: 3030715159

• First-principles study of nonlinear optical response in nanostructured dielectric materials

  Mitsuharu Uemoto

  APS Global Physics Summit, Mar. 2025, English

  Poster presentation


• Electronic transport property of a single-molecule transistor in its radical cation state

  Miku Furushima, Mitsuharu Uemoto, Kotaro Kajikawa, Ryo Shintani, Yutaka Majima, Tomoya Ono

  APS Global Physics Summit, Mar. 2025, English

  Poster presentation


• GPU implementation of generalized Bloch wave calculation for the first-principles electron transport calculation.

  Takanori Akamatsu, Mitsuharu Uemoto, Yoshiyuki Egami, Tomoya Ono

  APS Global Physics Summit, Mar. 2025, English

  Oral presentation


• 第一原理電子ダイナミクス計算による強レーザーパルスの半導体ナノ材料の光学応答解析

  植本 光治, 松浦 豪介, 山田 俊介, 乙部 智仁

  レーザー学会学術講演会第45回年次大会, Jan. 2025, Japanese

  Oral presentation


• シリコンナノグレーティング構造における非線形光学応答の第一原理予測

  松浦豪介, 山田俊介, 乙部智仁, 植本光治

  第35回光物性研究会, Dec. 2024, Japanese

  Poster presentation


• 第一原理計算によるFeNi/2D materials界面の原子構造解析

  松本 尚弥, 遠藤 竜佑, 植本 光治, 小野 倫也

  学術変革領域研究（A）「２.５次元物質科学：社会変革に向けた物質科学のパラダイムシフト」 第８回 領域会議, Dec. 2024, Japanese

  Poster presentation


• スピントロニクス応用向け鉄系合金界面の原子構造予測

  松本 尚弥, 遠藤 竜佑, 植本 光治, ヴェルガラ サミュエル, 新屋 ひかり, 永沼 博, 小野 倫也

  阪大スピントロニクスセンター研究会, Dec. 2024, Japanese

  Oral presentation


• 第一原理計算をもちいた強磁性合金・二次元物質ヘテロ界面の構造と伝導特性の解析

  植本 光治, 遠藤 竜佑, 松本 尚弥, ヴェルガラ サミュエル, 新屋 ひかり, 永沼 博, 小野 倫也

  阪大スピントロニクスセンター研究会, Dec. 2024, Japanese

  Oral presentation


• First-principles study on atomic structures of FeNi/2D materials interfaces

  Naohiro Matsumoto, Mitsuharu Uemoto, Ryusuke Endo, Tomoya Ono

  The 85th JSAP Autumn Meeting 2024, Sep. 2024, Japanese

  Oral presentation


• First-principles study on the atomic scale structure properties of L10 alloy/2D material hetero-interface

  Ryusuke Endo, Mitsuharu Uemoto, Naoya Matsumoto, Samuel Vergara, Hikari Shinya, Hiroshi Naganuma, Tomoya Ono

  The 85th JSAP Autumn Meeting 2024, Sep. 2024, Japanese

  Oral presentation


• First-principles analysis on electronic-structure of SiC/SiO2 interface after NO annealing.

  Kosei Sugiyama, Nahoto Funaki, Mitsuharu Uemoto, Tomoya Ono

  The 85th JSAP Autumn Meeting 2024, Sep. 2024, Japanese

  Oral presentation


• Prediction of nonlinear optical response in silicon nanostructures by first-principles calculations

  Gosuke Matsuura, Shunsuke Yamada, Tomohito Otobe, Mitsuharu Uemoto

  The 85th JSAP Autumn Meeting 2024, Sep. 2024, Japanese

  Oral presentation


• First-principles study of rectification properties of a single molecule cross-linking system

  Miku Furushima, Mitsuharu Uemoto, Tomoya Ono

  The 85th JSAP Autumn Meeting 2024, Sep. 2024, Japanese

  Oral presentation


• DFT study on relation between electronic structure and areal N atom density at 4H-SiC/SiO2 after NO annealing

  Nahoto Funaki, Kosei Sugiyama, Mitsuharu Uemoto, Tomoya Ono

  2024 International Conference on Solid State Devices and Materials (SSDM), Sep. 2024, English

  Oral presentation


• Effects of inserted methylenes on yields and properties of a molecule transistor

  Miku Furushima, Mitsuharu Uemoto, Tomoya Ono

  20th International Conference on Density Functional Theory and its Applications (DFT2024), Aug. 2024, English

  Poster presentation


• DFT study on atomic structures of FeNi/2D materials

  Naohiro Matsumoto, Mitsuharu Uemoto, Tomoya Ono

  20th International Conference on Density Functional Theory and its Applications (DFT2024), Aug. 2024, English

  Poster presentation


• DFT calculation for electronic structure of SiC-MOS after NO annealing

  Kosei Sugiyama, Nahoto Funaki, Mitsuharu Uemoto, Tomoya Ono

  20th International Conference on Density Functional Theory and its Applications (DFT2024), Aug. 2024, English

  Poster presentation


• First-principles prediction of nonlinear optical response in silicon nanostructures

  Gosuke Matsuura, Shunsuke Yamada, Mitsuharu Uemoto

  14th International Conference on Metamaterials, Photonic Crystals and Plasmonics (META2024), Jul. 2024, English

  Poster presentation


• Interfacial perpendicular magnetic anisotropy in L10-FePd/Graphene crystallographically heterointerface having Chemisorption-type of van der Waals force

  H. Naganuma, M. Nishijima, M. Uemoto, H. Adachi, H. Shinya, I. Mochiduki, A. Hirata, S. Vergara, B. Dlubak, T. Ono, P. Seneor, J. Robertson, K. Amemiya

  International Conference on Magnetism (ICM2024), Jul. 2024, English

  Poster presentation


• Density functional theory calculation for interface electronic structure and transport property of FeNi/2D layer materials

  N. Matsumoto, R. Endo, M. Uemoto, T. Ono

  International Conference on Magnetism (ICM2024), Jul. 2024, English

  Poster presentation


• First-principles study of electronic and spin-transport properties of FePd and graphene heterostructures

  M. Uemoto, R. Endo, H. Shinya, H. Naganuma, T. Ono

  International Conference on Magnetism (ICM2024), Jul. 2024, English

  Poster presentation


• First-Principles Prediction on NO Annealing Effect to SiC(0001) Step Interface

  Mitsuharu UEMOTO, Nahoto FUNAKI, Takuji HOSOI, Tomoya ONO

  シリコン材料・デバイス研究会（SDM）, Jun. 2024, Japanese

  [Invited]

  Invited oral presentation


• First-principles calculation of nonlinear optical response in silicon nanostructures

  Gosuke Matsuura, Shunsuke Yamada, Mitsuharu Uemoto

  9th Symposium on Photon and Beam Science (OPTO 2024), Jun. 2024, English

  Poster presentation


• First-principles prediction of interface atomic structure on VO2/hBN heterostructure interface

  Mitsuharu Uemoto, Wakil Hasan, Boyuan Yu, Azusa Hattori, Hidekazu Tanaka, Tomoya Ono

  The 71st JSAP Spring Meeting, Mar. 2024, Japanese

  Oral presentation


• Simulation of harmonic generation by silicon nanostructure II

  Mitsuharu Uemoto, Koki Kihara, Gosuke Matsuura, Shunsuke Yamada

  The 71st JSAP Spring Meeting, Mar. 2024, Japanese

  Oral presentation


• First-principles study of the effect of chemical modification for higher linking yield of the single π conjugated molecule transistor

  Miku Furushima, Mitsuharu Uemoto, Tomoya Ono

  The 71st JSAP Spring Meeting, Mar. 2024, Japanese

  Oral presentation


• First-principles study on structural and electronic properties of FePd/graphene hetero-interfaces

  M. Uemoto, R. Endo, H. Shinya, H. Naganuma, T. Ono

  JAIST International symposium on Nano-Materials for Novel Devices (JAIST-NMND 2023), Jan. 2024, English

  Poster presentation


• Simulation of harmonic generation in silicon nanocylinder

  G. Matsuura, K. Kihara, S. Yamada, M. Uemoto

  JAIST International symposium on Nano-Materials for Novel Devices (JAIST-NMND 2023), Jan. 2024, English

  Poster presentation


• Density functional study of VO2 growth on hexagonal boron nitride & graphene

  W. Hasan, M. Uemoto, T. Ono

  JAIST International symposium on Nano-Materials for Novel Devices (JAIST-NMND 2023), Jan. 2024, English

  Poster presentation


• 第一原理電子ダイナミクス計算の非線形ナノフォトニクスシミュレーション

  植本光治

  レーザー学会学術講演会第44回年次大会, Jan. 2024, Japanese

  [Invited]

  Invited oral presentation


• First-principles simulation of nonlinear optical properties of nanostructured semiconductors

  K. Kihara, G. Matsuura, S. Yamada, M. Uemoto

  The 34th Symposium of Association for Condensed Matter Photophysics, Dec. 2023, Japanese

  Poster presentation


• Surface structure measurement of iron palladium alloys by first-principles calculations

  Ryusuke Endo, Mitsuharu Uemoto, Hikari Shinya, Hiroshi Naganuma, Tomoya Ono

  強的秩序とその操作に関わる第17回夏の学校, Sep. 2023, Japanese

  Poster presentation


• First-principle study of spin transport property in L10-FePd(001)/graphene heterojunction

  Mitsuharu Uemoto, Ryusuke Endo, Hikari Shinya, Hiroshi Naganuma, Tomoya Ono

  強的秩序とその操作に関わる第17回夏の学校, Sep. 2023, Japanese

  Poster presentation


• Laser assisted reduction of magnesium oxide

  Kazunori Shibata, Shigeaki Uchida, Mitsuharu Uemoto

  The 84th JSAP Autumn Meeting 2023, Sep. 2023, Japanese

  Oral presentation


• First-principles study on the electronic and magnetic properties of ferromagnetic alloy/2D material heterogenious interface

  Ryusuke Endo, Mitsuharu Uemoto, Hikari Shinya, Hiroshi Naganuma, Tomoya Ono

  The 84th JSAP Autumn Meeting 2023, Sep. 2023, Japanese

  Oral presentation


• First-principles study on the spin transport properties of FePd/Graphene/FePd junction

  Mitsuharu Uemoto, Ryusuke Endo, Hikari Shinya, Hiroshi Naganuma, Tomoya Ono

  The 84th JSAP Autumn Meeting 2023, Sep. 2023, Japanese

  Oral presentation


• Simulation of harmonic generation by silicon nanostructure

  Gosuke Matsuura, Koki Kihara, Mitsuharu Uemoto

  The 84th JSAP Autumn Meeting 2023, Sep. 2023, Japanese

  Oral presentation


• First-principles study of diodic properties of the single \pi conjugated molecule cross-linking system

  Miku Furushima, Mitsuharu Uemoto, Tomoya Ono

  The 84th JSAP Autumn Meeting 2023, Sep. 2023, Japanese

  Oral presentation


• First-principles electromagnetics simulation for nonlinear nanophotonics: method and applications

  Mitsuharu Uemoto, Kazuhiro Yabana

  the 9th International Conference on Antennas and Electromagnetic Systems (AES2023), Jun. 2023, English

  [Invited]

  Invited oral presentation


• 非線形ナノフォトニクスのための第一原理シミュレーション

  植本光治, 木原康輝

  The 70th JSAP Sprint Meeting 2023, Mar. 2023, Japanese

  Oral presentation


• ステップを持つSiC MOS界面におけるNO窒化処理の移動度改善効果の解析

  舩木七星斗, 横田知真, 植本光治, 細井卓治, 小野倫也

  第70回応用物理学会春季学術講演会, Mar. 2023, Japanese

  Oral presentation


• 窒化したSiC/SiO2界面の第一原理電子状態計算

  大本瑞穂, 小松直貴, 植本光治, 小野倫也

  電子デバイス界面テクノロジー研究会第28回研究会,, Feb. 2023, Japanese

  Oral presentation


• First-principles transport calculation of magneto-resistance ratio in FePd(001)/Graphene magnetic tunnel junction

  Mitsuharu Uemoto, Hayato Adachi, Hikari Shinya, Hiroshi Naganuma, Tomoya Ono

  第１６回強的秩序とその操作に関わる研究, Jan. 2023, Japanese

  Poster presentation


• First-principles simulation of nonlinear optical properties of III-V semiconductors

  Koki Kihara, Mitsuharu Uemoto

  The 33th Symposium of Association for Condensed Matter Photophysics, Dec. 2022, Japanese

  Poster presentation


• Ab-initio study of nanoscale optical and electronics devices

  Mitsuharu UEMOTO

  The 30th Anniversary Symposium of the Center for Computational Sciences at the University of Tsukuba, Oct. 2022, English

  Poster presentation


• Development of first-principles calculation code RSPACE and simulation for transport property of interfaces

  Takanori AKAMATSU, Mitsuharu UEMOTO, Tomoya ONO

  The 30th Anniversary Symposium of the Center for Computational Sciences at the University of Tsukuba, Oct. 2022, English

  Poster presentation


• First-principles study on electronic structure at step edge of SiC/SiO2 interface

  Kazuma Yokota, Mitsuharu Uemoto, Tomoya Ono

  2022 International Conference on Solid State Devices and Materials, Sep. 2022, English

  Oral presentation


• FePd/グラフェンの異種結晶界面状態の第一原理計算

  植本光治, 安達隼人, 新屋ひかり, 永沼博, 小野倫也

  強的秩序とその操作に関わる第15回夏の学校, Sep. 2022, Japanese

  Poster presentation


• First-principles study on the electronic and magnetic properties of FePd/Graphene heterogeneous interface

  Mitsuharu Uemoto, Hayato Adachi, Hiroshi Naganuma, Hikari Shinya, Tomoya Ono

  The 83rd JSAP Autumn Meeting 2022, Sep. 2022, Japanese

  Oral presentation


• First-principles study on NO-annealed SiC/SiO2 interface atomic structure

  Mizuho Ohmoto, Naoki Komatsu, Mitsuharu Uemoto, Tomoya Ono

  The 83rd JSAP Autumn Meeting 2022, Sep. 2022, Japanese

  Oral presentation


• First-principles simulation of nonlinear optical properties of solid crystals

  Koki Kihara, Mitsuharu Uemoto

  The 83rd JSAP Autumn Meeting 2022, Sep. 2022, Japanese

  Oral presentation


• First principle electron dynamics simulation for the light propagation in the nanoscale semiconducting material

  Mitsuharu Uemoto

  The Physical Society of Japan 2022 Annual (77th) Meeting, Mar. 2022, Japanese

  Oral presentation


• FePd(001)/Graphene の第一原理計算による磁気特性の計算

  安達 隼人, 植本 光治, 永沼 博, 小野 倫也

  強的秩序とその操作に関わる研究グループ第13回研究会, Jan. 2022, Japanese

  Poster presentation


• First-principles study of ultrafast saturable absorption of 2D transition metal dichalcogenide monolayers

  Kai Murakami, Mitsuharu Uemoto

  The 32th Symposium of Association for Condensed Matter Photophysics, Dec. 2021, Japanese

  Poster presentation


• DFT Study on Defect Structures at SiC(000-1)/SiO2 Interface after Wet Oxidation

  Mukai Tsunasaki, Mitsuharu Uemoto, Tomoya Ono

  International Workshop on DIELECTRIC THIN FILMS FOR FUTURE ELECTRON DEVICES (IWDTF), Nov. 2021, English

  Oral presentation


• First-principles study of ultrafast saturable absorption of transition metal dichalcogenide monolayers

  Kai Murakami, Mitsuharu Uemoto

  JPS2021 Autumn Meeting, Sep. 2021, Japanese

  Oral presentation


• Anisotropic orbital moment induced at graphene / L10-alloy hybrid interface

  Hiroshi Naganuma, Masahiko Nishijima, Hayato Adachi, Mitsuharu Uemoto, Hikari Shinya, Sintaro Yasui, Hitoshi Morioka, Bruno Dlubak, Pierre Seneor, Kenta Amemiya

  The 82nd JSAP Autumn Meeting 2021, Sep. 2021, English

  Poster presentation


• Electronic structure calculation of FePd(001)/Graphene based on first-principles study

  Hayato Adachi, Mitsuharu Uemoto, Hiroshi Naganuma, Tomoya Ono

  JPS2021 Autumn Meeting, Sep. 2021, Japanese

  Oral presentation


• First-principles study on conduction property of graphene blister

  M. Nishiura, M. Uemoto, T. Ono

  JPS2021 Autumn Meeting, Sep. 2021, Japanese

  Oral presentation


• First-principles study on electronic structure of SiC/�������� step interface

  Kazuma Yokota, Mitsuharu Uemoto, Tomoya Ono

  The 82nd JSAP Autumn Meeting 2021, Sep. 2021, Japanese

  Oral presentation


• Direct writing of high-dense NV centers in diamond by femtosecond laser irradiation

  Yasuhiko Shimotsma, Torataro Kurita, Ryusei Yanoshita, Kouhei Kinouchi, Masanori Fujiwara, Norikazu Mizouchi, Mitsuharu Uemoto, Kazuhiro Yabana, Masahiro Shimizu, Kiyotaka Miura

  The 82nd JSAP Autumn Meeting 2021, Sep. 2021, Japanese

  Oral presentation


• DFT study on structure and anisotropy of high N-atom density layer in 4H-SiC

  Naoki Komatsu, Yoshiyuki Egami, Tomoya Ono, Mitsuharu Uemoto

  2021 International Conference on Solid State Devices and Materials (SSDM2021), Sep. 2021, English

  Oral presentation


• Graphene/FePd(001)表面の構造探索について

  Mitsuharu UEMOTO, Hayato ADACHI, Hiroshi NAGANUMA, Tomoya ONO

  新合同ワーキング, Mar. 2021, Japanese


• 第一原理計算によるwet酸化SiC(000-1)/SiO2界面の欠陥構造解析

  綱崎 夢開, 民部 優輝, 植本 光治, 小野 倫也

  応用物理学会第68回春季学術講演会, Mar. 2021, Japanese

  Oral presentation


• First-principles study on Graphene/FePd(001) interface structure

  Mitsuharu Uemoto, Hayato Adachi, Hiroshi Naganuma, Tomoya Ono

  The Physical Society of Japan 2021 Annual (76th) meeting, Mar. 2021, Japanese

  Oral presentation


• First-principles study on Graphene/FePd(001) interface structure

  Mitsuharu Uemoto, Hayato Adachi, Hiroshi Naganuma, Tomoya Ono

  強的秩序とその操作に関する第12回講演会, Jan. 2021, Japanese

  Poster presentation


• First-principles study of the nitrogen defects in 4H-SiC MOS

  Mitsuharu Uemoto, Naoki Komatsu, Tomoya Ono

  The Physical Society of Japan (JPS) 2020 Autumn Meeting, Sep. 2020, Japanese

  Oral presentation


• Transient attosecond soft-X-ray spectroscopy in layered semi-metals

  Themistoklis P. H. Sidiropolous, Nicola Di Palo, Daniel Rivas, Stefano Severino, Maurizio Reduzzi, Barbara Buades, Iker Leon, Seth L. Cousin, Michael Hemmer, Craig Cocchi, Eric J. Pellegrin, J. Herrero Martin, S. Mañas-Valero, Eduardo A. Coronado, Tessa Danz, Claudia Draxl, Mitsuharu Uemoto, Kazuhiro Yabana, Martin Schultze, Simon Wall, A. Picon, Jens Biegert

  SPIE Photonics Europe, 2020, Mar. 2020, English

  Oral presentation


• First-Principles Study of Nitrogen Annealed SiC MOS structure

  Mitsuharu Uemoto, Naoki Komatsu, Tomoya Ono

  第67回応用物理学会春季学術講演会, Mar. 2020, Japanese

  Oral presentation


• 光科学の数値実験室をつくる

  植本光治

  鳩山サイエンスフォーラム, Jan. 2020, Japanese, 東京電機大学, 東京電機大学, Domestic conference

  [Invited]

  Invited oral presentation


• Development of Multiscale First-Principles Approach for Optical Response in Nanostructure

  Mitsuharu Uemoto, Kazuhiro Yabana

  iSPN2019, Nov. 2019, English, International conference

  Oral presentation


• Maxwell+TDDFT multiscale method for light-propagation in solids

  Mitsuharu Uemoto, Atsushi Yamada, Kazuhiro Yabana

  27th International Conference on Advanced Laser Technologies, Sep. 2019, English, International conference

  [Invited]

  Invited oral presentation


• First-principles calculation of the light matter interaction between thin-film graphite and intense laser pulse

  Mitsuharu Uemoto, Shintaro Kurata, Norihito Kawaguchi, Kazuhiro Yabana

  The Physical Society of Japan (JPS) 2019 Autumn Meeting, Sep. 2019, Japanese, Domestic conference

  Oral presentation


• 大規模計算をもちいた極限パルス光・固体物質相互作用の第一原理シミュレーション

  Mitsuharu Uemoto, Atsushi Yamada, Kazuhiro Yabana

  ポスト「京」重点課題7第5回シンポジウム, Aug. 2019, Japanese, Domestic conference

  Poster presentation


• 固体物質の光学応答第一原理計算 〜RNNによる誘電応答学習の提案〜

  植本光治

  MI^2I・元素戦略・ポスト京・計算物質科学コンソ・合同Working, Jul. 2019, Japanese, Domestic conference

  Others


• TDDFT による第一原理電子ダイナミクス計算とナノフォトニクスへの適用に向けて

  植本光治

  光量子科学連携研究機構 (UTripl) セミナー, Jul. 2019, Japanese, Domestic conference

  Public discourse


• Maxwell+TDDFT Multiscale Simulation for Nanophotonics

  Mitsuharu Uemoto, Kazuhiro Yabana

  The physical society of Japan, 2019 Annual (74th) Meeting, Mar. 2019, Japanese, University of Kyushu, Domestic conference

  Oral presentation


• Maxwell+TDDFT multiscale simulation for optical response of nanomaterials

  M. Uemoto, K. Yabana

  APS March Meeting 2019, Mar. 2019, English, International conference

  Oral presentation


• arge-scale ab-initio simulation for nano-optics based on time-dependent density functional theory

  Mitsuharu Uemoto, Kazuhiro Yabana

  The 1st R-CCS International Symposium, Feb. 2019, English, International conference

  Poster presentation


• 第一原理電子ダイナミクス計算に基づくナノフォトニクスシミュレーション

  Mitsuharu Uemoto

  MI2Iマテリアルズ探索グループ拡大合同Working「ナノテクノロジーにおけるマテリアルズ・インフォマティクス・ネットワーク」, Feb. 2019, Japanese, Domestic conference

  Oral presentation


• Ab-initio large-scale computational approach for ultrafast dynamics in Nano-Optics

  Mitsuharu Uemoto

  International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics 2019, Jan. 2019, English, International conference

  [Invited]

  Invited oral presentation


• TDDFT による非線形光学応答の時空間空間解析

  Mitsuharu Uemoto, Yuki Kuwabara, Shunsuke A. Sato, Kazuhiro Yabana

  「次世代の産業を支える新機能デバイス・ 高性能材料の創成(CDMSI）」第4回シンポジウム, Dec. 2018, Japanese, 東大物性研, Domestic conference

  Poster presentation


• Oblique Light Incident in Maxwell+TDDFT Multiscale Simulation

  Mitsuharu Uemoto, Kazuhiro Yabana

  The 29th Symposium of Association for Condensed Matter Photophysics, Dec. 2018, Japanese, 京都大学宇治おうばくプラザ, Domestic conference

  Poster presentation


• Maxwell+TDDFT Ab initio Multiscale Simulation and Application to Nano-optics

  M. Uemoto, S. A. Sato, Y. Hirokawa, T. Boku, K. Yabana

  AIEDS18, Nov. 2018, English, Tsukuba, International conference

  [Invited]

  Invited oral presentation


• Spatio-Temporal Analysis of Nonlinear Optical Responses by Time-Dependent Density Functional Theory

  M. Uemoto, Y. Kuwabara, S. A. Sato, K. Yabana

  AIEDS18, Nov. 2018, English, International conference

  Poster presentation


• First principle electron dynamics simulation for the oblique light propagation in the semiconducting material

  Mitsuharu Uemoto, Kazuhiro Yabana

  The Physical Society of Japan 2018 Autumn Meeting, Sep. 2018, Japanese, 同志社大学, Domestic conference

  Oral presentation


• 第一原理電子ダイナミクス計算による ナノフォトニクスシミュレーション

  Mitsuharu Uemoto, Kazuhiro Yabana

  第３回CDMSI（ポスト「京」重点課題（７））シンポジウム, Jul. 2018, Japanese, University of Tokyo, Domestic conference

  Oral presentation


• Ab-initio large-scale computational approach for ultrafast dynamics in nano-structures

  M. Uemoto, S. A. Sato, Y. Hirokawa, T. Boku, K. Yabana

  EXCON2018, Jul. 2018, English, International conference

  Oral presentation


• Maxwell+TDDFTマルチスケール第一原理計算 (III)〜３次元ナノ構造と斜方向光入射〜

  M. Uemoto, S. A. Sato, Y. Hirokawa, T. Boku, K. Yabana

  日本物理学会春季大会, Mar. 2018, Japanese, 東京理科大, Domestic conference

  Oral presentation


• ナノ構造体に対する高強度パルス光励起ダイナミクスの大規模計算

  植本光治, 佐藤駿丞, 廣川祐太, 朴泰祐, 矢花一浩

  第2回CDMSI(ポスト「京」重点課題（7）)研究会, Dec. 2017, Japanese, University of Tokyo, Domestic conference

  Poster presentation


• 半導体３次元ナノ構造の高強度光パルス伝搬に関する第一原理マルチスケール計算

  植本光治, 佐藤駿丞, 廣川祐太, 朴泰祐, 矢花一浩

  日本物理学会秋期大会, Sep. 2017, Japanese, Iwate University, Domestic conference

  Oral presentation


• 半導体３次元ナノ構造の高強度光パルス伝搬に関する第一原理マルチスケール計算

  M. Uemoto, S. A. Sato, Y. Hirokawa, T. Boku, K. Yabana

  第3回CDMSI（ポスト「京」重点課題（７））シンポジウム, Jul. 2017, Japanese, Domestic conference

  Oral presentation


• Maxwell+TDDFT multiscale method for light-matter interaction: light propagation in the microscopic semiconducting crystal

  Mitsuharu Uemoto, Kazuhiro Yabana

  Interdisciplinary symposium on modern density functional theory (IDFT), Jun. 2017, English, International conference

  Oral presentation


• First-principles calculations for saturable absorption in graphite

  Mitsuharu Uemoto, Shintaro Kurata, Norihito Kawaguchi, Kazuhiro Yabana

  CLEO2017, May 2017, English, San Jose, USA,, International conference

  Poster presentation


• Maxwell+TDDFTマルチスケール第一原理計算による二次元光伝播シミュレーションの試み

  植本 光治, 佐藤 駿丞, 矢花 一浩

  日本物理学会, 2017, Japanese, Domestic conference

  Oral presentation


• 放物面鏡による集光を利用した一次元方向のサブ波長の位置決め方法について

  柴田 一範, 植本 光治

  日本物理学会, 2017, Japanese, Domestic conference

  Oral presentation


• 軸外し放物面鏡集光時の回転・発散電場の出現と時間変化

  植本 光治, 高井 茉佑子, 渡邉 紳一, 柴田 一範

  日本物理学会, 2016


• 放物面鏡による集光電場ベクトル分布の物理的起源とその表式の一般化について

  柴田 一範, 植本 光治, 高井 茉佑子, 渡邉 紳一

  日本物理学会, 2016, Japanese, Domestic conference

  Oral presentation


• 軸外し放物面鏡集光時のテラヘルツ電場ベクトル時空間分布の周波数依存性

  高井 茉佑子, 柴田 一範, 植本 光治, 渡邉 紳一

  日本物理学会, 2016, Japanese, Domestic conference

  Oral presentation


• 放物面鏡による集光における、入射光の強度分布と集光電場ベクトル分布の関係について

  柴田 一範, 植本 光治

  日本物理学会, 2016, Japanese, Domestic conference

  Oral presentation


• 第一原理電子ダイナミクス計算による非線形光学定数の予測

  植本 光治, 佐藤 駿丞, 矢花 一浩

  日本物理学会, 2016, Japanese, Domestic conference

  Oral presentation


• ユーロピウム酸素共添加窒化ガリウムの磁気状態

  植本 光治, 真砂 啓, 福島 鉄也, 佐藤 和則, 吉田 博

  日本物理学会, 2015, Japanese, Domestic conference

  Oral presentation


• Vacuum field Rabi splitting with semiconducting nano-gap cavity

  Mitsuharu Uemoto, Hiroshi Ajiki

  Physical Society of Japan, Sep. 2013, Japanese

  Oral presentation


• The near field enhancement of semiconductor nano-gap

  Mitsuharu Uemoto, Hiroshi Ajiki

  Physical Society of Japan, Mar. 2013, Japanese

  Oral presentation


• Finite Element Method for Excitonic Mediums III

  Mitsuharu Uemoto, Hiroshi Ajiki

  Physical Society of Japan, Sep. 2012, Japanese

  Oral presentation


• The Finite Element Method for Excitonic Materials II

  Mitsuharu Uemoto, Hiroshi Ajiki

  日本物理学会, Sep. 2011, Japanese

  Oral presentation


• The electromagnetic field analysis of excitonic material

  Mitsuharu Uemoto, Hiroshi Ajiki

  Physical Society of Japan, Sep. 2010, Japanese

  Oral presentation

• THE JAPAN SOCIETY OF APPLIED PHYSICS


• THE PHYSICAL SOCIETY OF JAPAN

• Web RSPACE Viewer

  Mitsuharu Uemoto

  Jan. 2020 - Present

  A program to visualize input files of RSPACE, a first-principles density functional theory (DFT) program for solid and molecule systems.


• SALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience)

  An open-source computer program for ab-initio quantum-mechanical calculations of electron dynamics at the nanoscale

• レーザー加工に於ける蓄積効果の大規模計算による解明

  乙部 智仁, 石川 顕一, 小林 亮, 植本 光治

  日本学術振興会, 科学研究費助成事業, 基盤研究(B), 国立研究開発法人量子科学技術研究開発機構, 01 Apr. 2024 - 31 Mar. 2027


• 磁気接合における伝導機構の電子論的解明と高性能磁気抵抗素子のデザイン・機能実証

  小野 倫也, 永沼 博, 植本 光治

  日本学術振興会, 科学研究費助成事業, 基盤研究(B), 神戸大学, 01 Apr. 2024 - 31 Mar. 2027


• 半導体ナノ構造と原子スケール欠陥による非線形光学応答の第一原理計算に基づく研究

  植本 光治

  日本学術振興会, 科学研究費助成事業, 基盤研究(C), 神戸大学, 01 Apr. 2024 - 31 Mar. 2027


• Multiply-extreme nano-photonics developed by first-principles calculation

  矢花 一浩

  Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B), Grant-in-Aid for Scientific Research (B), University of Tsukuba, Apr. 2020 - Mar. 2024, Coinvestigator

  本研究は、物質科学の第一原理計算に基づく新しい光科学計算手法を発展させ、光のパルス長と強度そして物質のサイズを組み合わせて可能になる多様な非線形・非局所光応答現象を解明することを目的としている。本年度、以下に述べる進展があった。 金属ナノ粒子の光応答に現れる量子現象に対して電子軌道を用いた記述を行うと、その計算コストがサイズの２乗に比例して増えるため、現実に興味が持たれる数十nmの粒子を調べることが困難であることが知られていた。これに対して量子流体模型を用いた記述が発展しているが、数値計算上の不安定性からこれまで非線形光応答を計算することができなかった。我々は、量子流体模型を等価な１軌道のシュレディンガー方程式に変換することで、電子の染み出しのような量子現象を取り入れつつ非線形光応答を計算することが可能な枠組みを開発することに成功した。 光の物質表面に対する斜方入射は光学現象の最も基本的な問題であるが、高強度パルス光が入射する非線形光学の場合には、これまで理論的な取り扱いが知られていなかった。我々は斜方入射の問題を１次元的な伝搬の方程式に変換することで、第一原理計算に基づく光伝搬計算が可能になる方法を開発した。 ２次元物質である遷移金属ダイカルコゲナイトの電子状態はバレー自由度で特徴付けられ、円偏光を用いてどちらのバレーを励起するかを選択できることが知られている。我々は第一原理計算により、高強度なパルス光による非線形励起を用いると、直線偏光でもバレーの選択的励起が可能であるこを示した。そして模型的な分析を援用することで、バレー励起のメカニズムを解明した。


• First-principles design of nanoscale optical and spintronics devices

  University of Tsukuba, Multidisciplinary Cooperative Research Program (MCRP) 2022, Center of Computational Sciences, Apr. 2022 - Mar. 2023, Principal investigator


• First-principles study of light-matter interactions on semiconducting metasurfaces

  植本 光治

  Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research Grant-in-Aid for Early-Career Scientists, Grant-in-Aid for Early-Career Scientists, Kobe University, Apr. 2020 - Mar. 2023, Principal investigator

  本研究では、半導体メタ表面上による非線形光学応答の第一原理的な理論計算手法の研究を行なっている。2020年度は実施計画にもとづき数値計算手法の開発をすすめ、第一原理計算コードSALMONによるMaxwell+TDDFT計算およびBloch方程式計算プログラムの整備をおこなった。2021年度はそれに続き次のような試みをおこなった。 （１）周期構造の解析に先立ち、平坦な半導体ナノ薄膜表面における非線形応答の入射角度依存性計算のための手法開発をおこなった。薄膜による光学応答において入射角度は重要なパラメータであるが、これまで申請者らの方法は垂直入射（表面に対して入射ベクトルが垂直なケース）に限定されていた。ブリュースター角などの一般的な角度の入射光による非線形効果を低コストで計算する数値計算手法研究を開発、コード実装をすすめた。提案手法を国内学会にて口頭発表したほか、論文(M. Uemoto et al, arXiv:2203.16766)が現在レビュー段階にある。 （２）二次元物質による可飽和吸収の第一原理予測をおこなった。2020年度に本研究のアプリケーションとして試みた炭素ナノ薄膜による非線形光学応答を扱ったが、2021年度はこの枠組みを応用して、単一原子層の二次元物質（遷移金属ダイカルコゲナイド）へ適用し、このような物質系において非線形性が現れ始める飽和強度が実験値に近いオーダーで再現できることを確認した。申請者と同学の大学院生らで同成果の国内学会での口頭・ポスター発表およびプロシーディング(査読なし)投稿をおこなった。 （3）2020年度時点終了の計算手法における計算精度上の問題点の改善のため、全電子法をもちいた計算コードである「Elk」を計算パラメータの取得に使用できるようコードの改善をこころみた。


• Ab-initio study of nanoscale optical and electronics devices

  Mitsuharu UEMOTO

  CCS, University of Tsukuba, Multidisciplinary Cooperative Research Program 2021, Apr. 2021 - Mar. 2022, Principal investigator


• 第一原理計算による炭素材料ナノ構造の光学応答評価

  Mitsuharu UEMOTO

  Iketani Science and the Technology Foundation, 単年度助成, 神戸大学, Apr. 2020 - Mar. 2021, Principal investigator


• Design of Nanophotonic Device by Large-Scale Ab-initio Calculation

  Mitsuharu Uemoto

  Center for Computational Sciences (CCS), University of Tsukuba, Multidisciplinary Cooperative Research Program 2020, Apr. 2020 - Mar. 2021, Principal investigator


• 第一原理電子ダイナミクス計算によるメタ表面と極限パルス光の相互作用

  Mitsuharu Uemoto

  CCS, University of Tsukuba, Multidisciplinary Cooperative Research Program, Apr. 2019 - Mar. 2020, Principal investigator

  Competitive research funding


• Development of large-scale first-principles spin-transport simulator and design of interface for high performance devices

  Ono Tomoya

  Japan Society for the Promotion of Science, Grants-in-Aid for Scientific Research Grant-in-Aid for Scientific Research (B), Grant-in-Aid for Scientific Research (B), Apr. 2016 - Mar. 2020, Coinvestigator

  The large-scale first-principles spin-transport calculation method based on the real-space finite-difference method and the code RSPACE have been developed. We performed spin-transport simulations using RSPACE. In the development of the code, by combining the Green's functions of scattering region, which are calculated in divided subspaces, the transport simulation for the carbon nanotube consisting more than 190,000 atoms has been achieved. This simulation employs one of the largest models among the first-principles transport-property calculation. In addition, using RSPACE, we have investigated the spin-polarized transport property in graphene based magnetic tunnel junctions and found that the graphene plays an important role for spin-transport property.

• The 42-nd Computational Materials Design (CMD) Workshop

  Institute for NanoScience Design, Osaka University

  Lecturer, 20 Feb. 2023 - 24 Feb. 2023


• The 41-st Computational Materials Design (CMD) Workshop

  Institute for NanoScience Design, Osaka University

  Lecturer, 05 Sep. 2022 - 08 Sep. 2022


• The 40-th Computational Materials Design (CMD) Workshop

  Institute for NanoScience Design, Osaka University

  Lecturer, 21 Feb. 2022 - 25 Feb. 2022


• The 39-th Computational Materials Design (CMD) Workshop

  Institute for NanoScience Design, Osaka University

  Lecturer, 06 Sep. 2021 - 10 Sep. 2021


• The 38-th Computational Materials Design (CMD) Workshop

  Institute for NanoScience Design, Osaka University

  Lecturer, 22 Feb. 2021 - 26 Feb. 2021


• 36th Computational Material Design (CMD) Workshop

  Institute for NanoScience Design, Osaka University

  Lecturer, 17 Mar. 2020 - 22 Mar. 2020


• 35th Computational Materials Design(CMD®) Workshop

  INSD, Osaka University

  Lecturer, 02 Sep. 2019 - 05 Sep. 2019


• 34th Computational Materials Design(CMD®) Workshop

  INSD, Osaka Univeristy

  Lecturer, 18 Feb. 2019 - 22 Feb. 2019


• The 33-th Computational Materials Design (CMD) Workshop

  INSD, Osaka Univeristy

  Lecturer, 03 Sep. 2018 - 07 Sep. 2018


• Junjirou Kanamori Memorial International Symposium (Local Organizing Committee)

  Organizing member, 23 Sep. 2017 - 27 Sep. 2017

• スピントロニクス向け強磁性合金材料と二次元物質間の異種結晶界面の状態を第一原理計算で予測 ～次世代スピントロニクスデバイスのシミュレーションへの応用を期待～

  日本経済新聞番組, 日本経済新聞 電子版, 06 Sep. 2022, 速報, 電子の電気と磁気の性質を利用するスピントロニクス素子は、現在の電子素子に比べて桁違いに少ない消費電力と、桁違いに高い演算速度を実現すると期待されています。その素子には、強磁性合金とグラフェンなどの二次元物質を接合する構造が提案されています。しかし強磁性合金とグラフェンの界面構造が未解明のため、最適な特性の素子を設計することはできませんでした。 神戸大学大学院工学研究科の植本光治助教、小野倫也教授、大学院生の安達隼人氏らと東北大学の永沼博准教授らの研究グループは、密度汎関数理論に基づく第一原理計算により、鉄パラジウム合金とグラフェンの異種結晶界面(FePd/Gr)の構造および特性のシミュレーションを行いました。 FePd/Grは最近実験的に合成された新材料で、スピントロニクスデバイスへの応用が期待されています。本研究では、これまでの実験では明らかにされていなかったFePd.Gr界面の炭素原子配置として考えられるいくつかのモデルを、計算により予測しました。 その結果、予測したFePd/Gr吸着距離の理論値は、実験値(約2Å＝100億分の2)をよく再現していること、また、先行実験で報告されている「異なる結晶界面の"つよく"・"しなやか"な結合」の存在を確認することができました。今後、本研究で提案された計算モデルは、強磁性トンネル接合素子などの機能予測や最適化、材料探索に役立つことが期待されます。この研究成果は、9月1日に Journal of Applied Physics でオンライン掲載されました。

  Internet


• ファンデルワールス力による“つよく”・“しなやか”な新しい結合 -強磁性トンネル接合素子の構成材料としてグラフェン二次元物質/規則合金の異種結晶界面に期待-

  東北大学・神戸大学ほか（プレスリリース）, 02 Mar. 2022

  Paper


• 「富岳」を用いた１万超の原子を含むナノ物質の超高速光応答シミュレーションに成功

  Other than myself, 筑波大学・神戸大学（プレスリリース）, Jan. 2022

  Internet


• 次世代パワーデバイス向け半導体SiC中の高密度窒素層のふるまいを理論計算で予測 -SiC半導体の高品質化に貢献-

  Myself, 神戸大学（プレスリリース）, Dec. 2021, 神戸大学大学院工学研究科の小野倫也教授、植本光治助教、大学院生の小松直貴さんらと、北海道大学の江上喜幸助教らの研究グループは、第一原理計算に基づいたSiC中の高密度窒素層の構造モデルの提案を行いました。この成果は、SiC半導体デバイスの製造時の窒素アニールの働きについて理解を深めることにつながります。この研究成果は、11月30日に Journal of the Physical Society of Japan に掲載されました。

  Internet


• 先端の光科学に役立つ第一原理計算ソフトウェアSＡＬＭＯＮの開発

  Other than myself, 筑波大学（プレスリリース）, Mar. 2019, 筑波大学計算科学研究センター 矢花一浩教授の研究グループと、大学共同利用機関法人自然科学研究機構分子科学研究所 故 信定克幸准教授の研究グループは、国立研究開発法人量子科学技術研究開発機構関西光科学研究所、東京大学工学系研究科、マックスプランク物質構造動力学研究所、ウィーン工科大学、ワシントン大学の研究者らと共同て、物質科学の第一原理計算法に基づき、先端の光科学研究に役立つソフトウェアSALMONを開発しました。

  Internet