M. Shiga's page


Mar. 30, 2021 Ms. Tomomi Kondo 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 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"


1: 序, 断熱近似

2: 電子スピン, Slater行列式

3: 変分原理, 行列要素, Hartree-Fock 法

4: 軌道エネルギー, 基底関数展開

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

11: 密度汎関数理論

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).

PIMD: A Software for Molecular Simulations

Nov. 12, 2018 PIMD version 2.2 has been released.

Aug. 1, 2016 PIMD version 2.0 has been released.

Reviews (English)

M. Shiga, Reference Module in Chemistry, Molecular Sciences and Chemical Engineering (2018). "Path Integral Simulations"

Selected Papers

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"

Y. L. Chang, T. Sasaki, J. Ribas Arino, M. Machida, M. Shiga*, J. Phys. Chem. B, 23, 1662-1671 (2019). "Understanding Competition of Polyalcohol Dehydration Reactions in Hot Water"

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"

M. Yamaguchi*, M. Shiga, H. Kaburaki, Science 307, 393-397 (2005). “Grain-boundary decohesion by impurity segregation in a nickel-sulfur system”

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”

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