Updates
Aug.1, 2024 Mr. Hirotaka Kishimoto (Keio Univ. ) has joined our group
May 1, 2024-July 28, 2024 Research stay in Germany as a Visiting Professor in Ruhr University Bochum
Mar. 29, 2024 Mr. Yuto Nakata (中田悠人) received Master's Degree and has departed (presently Hitachi Co.)
Jul. 1, 2022 Mr. Yuto Nakata (Univ. of Tokyo) has joined our group
Mar. 30, 2022 Mr. Daisuke Akazawa (赤沢第輔) received Master's Degree and has departed (presently Yahoo Japan Co.)
Mar. 30, 2021 Ms. Tomomi Kondo (近藤友美) received Master's Degree and has departed (presently Kyocera Co.)
Dec. 15, 2020 Ms. Tomomi Kondo received Poster Award from The Molecular Simulation Society of Japan.
Sep. 1, 2020 Mr. Daisuke Akazawa (Univ. of Tokyo) has joined our group
April. 1, 2019 Ms. Tomomi Kondo (Univ. of Tokyo) has joined our group
Mar. 31, 2019 Mr. Yong Lik Chang (チャンヨンリク) received Master's Degree and has departed (presently Yahoo Japan Co.)
Feb. 1, 2019 Dr. Bo Thomsen has joined our group
Apr. 1, 2017 Mr. Yong Lik Chang (Univ. of Tokyo) has joined our group
Mar. 31, 2016 Dr. Sergi Ruiz-Barragán has departed (presently Research Associate in Marx Group, Ruhr University Bochum)
Oct. 1, 2014 Dr. Sergi Ruiz-Barragán (Institute for Molecular Science) has joined our group
May. 1, 2011 My office has moved to Kashiwa
Sep.28, 2010 Website created
Reviews (Japanese)
志賀基之、日本物理学会誌 72, 772-773 (2017). 現代物理のキーワード "マルチスケール法：複雑分子系の計算科学"
志賀基之、“電子状態理論の初歩”、分子シミュレーション研究会会誌アンサンブル（全11回）
5: 電子相関: 変分法(CI法), 摂動法(MP, CC法)
6: マルチスケール法: ONIOM, QM/MM, FMO 法
7: 第一原理分子動力学: Born-Oppenheimer MD
8: 第一原理分子動力学: Car-Parrinello MD
9: 非断熱動力学: Ehrenfest 法, 時間依存 Hartree 法
10: 非断熱動力学: surface hopping 法, Pechukas 法
志賀基之、"極限的反応座標について"、分子シミュレーション研究会会誌アンサンブル 16, 49-50 (2014).
志賀基之、"Ab initio 経路積分法: 量子多体系の第一原理計算"、Mol. Sci. 5, A0038 (2011).
Book chapter (Japanese)
志賀基之，”ハイドロジェノミクス：水素を使いこなすためのサイエンス"，折茂慎一，福谷克之，藤田健一（編），共立出版，(2022).
Awards and Prizes
志賀基之、"水素の量子統計的ゆらぎを考慮した第一原理分子動力学計算"、分子科学会奨励賞(2010) pdf
志賀基之、"水素・重水素の量子統計力学を反映した量子論的分子シミュレーション"、分子シミュレーション研究会学術賞(2010) pdf
Review (English)
M. Shiga, Reference Module in Chemistry, Molecular Sciences and Chemical Engineering (2018). "Path Integral Simulations"
PIMD: A Software for Molecular Simulations
Jan. 4, 2024 PIMD version 2.6.1 has been released.
Aug. 1, 2016 PIMD version 2.0.0 has been released.
Selected Papers
B. Thomsen*, Y. Nagai, K. Kobayashi, I. Hamada, M. Shiga*, J. Chem. Phys., 161, 204109 (2024) (18 pages). "Self-Learning Path Integral Hybrid Monte Carlo with Mixed Ab Initio and Machine Learning Potentials for Modelling Nuclear Quantum Effects in Water"
Y. Kataoka*, J. Haruyama, O. Sugino, M. Shiga*, Phys. Rev. Res., 6, 043224 (2024) (12 pages). "Predictive evaluation of hydrogen diffusion coefficient on Pd(111) surface by path integral simulations using neural network potential"
J. Tsuchiya*, M. Shiga, S. Tsuneyuki, E. C. Thompson, Phys. Rev. Res., 6, 023302 (2024) (6 pages). "Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study"
Y. Nagai*, Y. Iwasaki*, K. Kitahara, Y. Takagiwa, K. Kimura, M. Shiga, Phys. Rev. Lett., 132, 196301 (2024) (6 pages). "High-temperature atomic diffusion and specific heat in quasicrystals"
Y. Nakata, T. Sasaki, B. Thomsen, M. Shiga*, Chem. Phys. Lett., 845, 141285 (2024) (9 pages). "Theoretical Study of Cellobiose Conversion by Supported Metal Catalysts"
M. Shiga*, B. Thomsen, H. Kimizuka, Phys. Rev. B. 109, 054303 (2024) (12 pages). "Inelastic Neutron Scattering of Hydrogen in Palladium Studied by Semiclassical Dynamics"
M. Shiga, J. Comput. Chem., 43, 1864-1879 (2022). "Path Integral Brownian Chain Molecular Dynamics: A Simple Approximation of Quantum Vibrational Dynamics"
B. Thomsen, M. Shiga*, J. Chem. Phys. 154, 084117 (2021) (10 pages). "Nuclear quantum effects on autoionization of water isotopologs studied by ab initio path integral molecular dynamics"
T. Kondo, T. Sasaki, S. Ruiz Barragan, J. Ribas Arino, M. Shiga*, J. Comput. Chem. 42, 156-165 (2021). "Refined metadynamics through canonical sampling using time-invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions"
Y. Nagai*, M. Okumura, K. Kobayashi, M. Shiga*, Phys. Rev. B, 102, 041124(R) (2020). "Self-learning hybrid Monte Carlo: A first principles approach"
H. Kimizuka*, S. Ogata, M. Shiga, Phys. Rev. B, 100, 024104 (2019) (9 pages). "Unraveling anomalous isotope effect on hydrogen diffusivities in fcc metals from first principles including nuclear quantum effects"
M. Shiga*, M. E. Tuckerman*, J. Phys. Chem. Lett. 9, 6207–6214 (2018). "Finding Free-Energy Landmarks of Chemical Reactions"
S. Vela, F. Mota, M. Deumal, R. Suizu, Y. Shuku, A. Mizuno, K. Awaga, M. Shiga, J. Novoa, J. Ribas-Arino, Nature Commun., 5, 4411 (2014) (9 pages). "The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials"
M. Shiga*, M. Masia, J. Chem. Phys., 139, 044120 (2013) (8 pages). "Boundary based on Exchange Symmetry Theory for Multilevel Simulations I. Basic Theory"
J. Ribas-Ariño*, M. Shiga, D. Marx, Angew. Chem. Int. Ed. (communication) 48, 4190-4193 (2009). “Understanding Covalent Mechanochemistry”
M. Yamaguchi*, M. Shiga, H. Kaburaki, Science 307, 393-397 (2005). “Grain-boundary decohesion by impurity segregation in a nickel-sulfur system”
M. Tachikawa, M. Shiga, J. Am. Chem. Soc. (communication) 127, 11906-11909 (2005) “Geometrical Isotope Effect on Hydrogen Bond in Charged Water Clusters”
W. Shinoda, M.Shiga, M. Mikami, Phys. Rev. B 69, 134103 (8 pages) (2004). “Rapid estimation of the elastic constants by molecular dynamics simulation under constant stress”
M. Shiga*, M. Tachikawa, S. Miura, J. Chem. Phys. 115, 9149-9159 (2001). "A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics”
M. Shiga*, F. Aiga, K. Sasagane, Int. J. Quant. Chem. 71, 251-271 (1999). “Dynamic Hyperpolarizabilities in Moller-Plesset Perturbation Theory”
M. Shiga, S. Okazaki*, J. Chem. Phys. 109, 3542-3552 (1998). “An influence functional theory of multiphonon processes in molecular vibrational energy relaxation”