Jump to contents

Researcher Information

last modified:2022/09/25

Professor MIURA Shinichi

Mail Laboratory Website

Faculty, Affiliation

Faculty of Mathematics and Physics, Institute of Science and Engineering

College and School Educational Field

Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology
Division of Mathematical and Physical Sciences, Graduate School of Natural Science and Technology
School of Mathematics and Physics, College of Science and Engineering

Laboratory

Condensed matter theory and chemical physics group TEL: FAX:

Academic Background

【Academic background(Doctoral/Master's Degree)】
Kyoto University Doctor Graduate School, Division of Natural Science Department of Chemistry 199503 Accomplished credits for doctoral program
【Academic background(Bachelor's Degree)】
Kyoto University 199003
【Degree】
Doctor of Science

Career

University of Pennsylvania Department of Chemistry Postdoctoral Fellow(1995/10-1996/03)
Tokyo Institue of Technology Research Associate(1996/04-2002/07)
Okazaki National Research Institutes Research Center for Computational Scienc Research Associate(2002/07-2004/03)
National Institutes of Natural Sciences Institute for Molecular Science Research Associate(2004/04-2006/12)
Kanazawa University(2007/01-)

Year & Month of Birth

Academic Society

The Physical Society of Japan
The Chemical Society of Japan
American Physical Society
Japan Society for Molecular Science
The Japan Association of Solution Chemistry
Japan Society of Theoretical Chemistry
The Molecular Simulation Society of Japan

Award

○The Molecular Simulation Society of Japan Award(2004/01)
○The Molecular Simulation Society of Japan Award(2004/01)

Specialities

Speciality Keywords

Quantum fluids,Path integral molecular dynamics method,biophysics,Extended ensemble method,Liquid State Theory,Quantum Monte Carlo,Molecular Simulation,Theoretical Molecular Science,Condensed Matter Theory

Research Themes

Molecular Processes in Superfluids

Development of Novel Simulation Algorithms for Quantum Many-Body Systems

Books

Papers

  •  Path integral hybrid Monte Carlo study on structure of small helium-4 clusters doped with a linear molecule JOURNAL OF LOW TEMPERATURE PHYSICS 148 839-843 2007
  •  Rotational fluctuation of molecules in quantum clusters. II. Molecular rotation and superfluidity in OCS-doped helium-4 clusters JOURNAL OF CHEMICAL PHYSICS 126 114309-01-07 2007
  •  Rotational fluctuation of molecules in quantum clusters. I. Path integral hybrid Monte Carlo algorithm JOURNAL OF CHEMICAL PHYSICS 126 114308-01-10 2007
  •  Quantum rotation of carbonyl sulfide molecules in superfluid helium clusters: A path integral hybrid Monte Carlo study JOURNAL OF PHYSICS-CONDENSED MATTER 17 3259-3264 2005
  •  On the solvation structure of a rare-gas solute in superfluid helium-4 JOURNAL OF MOLECULAR LIQUIDS 119 41-46 2005

show all

  •  A large-scale molecular dynamics study of dynamic structure factor and dispersion relation of acoustic mode in liquid and supercritical water T. Komatsu, S. Okazaki FLUID PHASE EQUILIBRIA 226 345-350 2004
  •  Path integral hybrid Monte Carlo algorithm for correlated Bose fluids J, Tanaka JOURNAL OF CHEMICAL PHYSICS 120 2160-2168 2004
  •  A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics M. Shiga, M. Tachikawa JOURNAL OF CHEMICAL PHYSICS 115 9149-9159 2001
  •  A molecular dynamics study of dielectric constant of water from ambient to sub- and supercritical conditions using a fluctuating-charge model N. Yoshii, S. Okazaki CHEMICAL PHYSICS LETTERS 345 195-200 2001
  •  Path integral molecular dynamics method based on a pair density matrix approximation: An algorithm for distinguishable and identical particle systems S. Okazaki JOURNAL OF CHEMICAL PHYSICS 115 5353-5361 2001
  •  A generalized Ornstein-Zernike integral equation study of atomic impurities in quantum fluids K. Shinoda, S. Okazaki JOURNAL OF CHEMICAL PHYSICS 115 4161-4168 2001
  •  Isotope effect on the structure of quantum fluid: A generalized Ornstein-Zernike analysis K. Shinoda, S. Okazaki CHEMICAL PHYSICS LETTERS 337 306-312 2001
  •  A molecular approach to quantum fluids based on a generalized Ornstein-Zernike integral equation K. Shinoda, S. Okazaki JOURNAL OF CHEMICAL PHYSICS 114 7497-7505 2001
  •  Ab-initio molecular orbital calculation considering the quantum mechanical effect of nuclei by path integral molecular dynamics M. Shiga, M. Tachikawa CHEMICAL PHYSICS LETTERS 317 414-420 2000
  •  Path integral molecular dynamics for Bose-Einstein and Fermi-Dirac statistics S. Okazaki JOURNAL OF CHEMICAL PHYSICS 112 10116-10124 2000
  •  Density matrix and eigenstates for an excess electron in water A. Sethia, F. Hirata JOURNAL OF MOLECULAR LIQUIDS 90 225-231 2001
  •  Path integral hybrid Monte Carlo calculation of the bosonic oscillators S. Okazaki JOURNAL OF MOLECULAR LIQUIDS 90 21-28 2001
  •  A molecular dynamics study of equation of state of water using a fluctuating charge model N. Yoshii, R. Miyauchi, S. Okazaki CHINESE PHYSICS LETTERS 317 414-420 2000
  •  Path integral hybrid Monte Carlo for the bosonic many-body system S. Okazaki CHEMICAL PHYSICS LETTERS 308 115-122 1999
  •  A path integral centroid molecular dynamics study of nonsuperfluid liquid helium-4 S. Okazaki, K. Kinugawa JOURNAL OF CHEMICAL PHYSICS 110 4523-4532 1999
  •  Density fluctuation and hydrogen-bonded clusters in super critical water. A molecular dynamics analysis using a polarizable potential model N. Yoshii, S. Okazaki BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 72 151-162 1999
  •  An ab initio path integral molecular dynamics study of double proton transfer in the formic acid dimer M. E. Tuckerman, M. L. Klein JOURNAL OF CHEMICAL PHYSICS 109 5290-5299 1998
  •  A molecular dynamics study of sub-and supercritical water using a polarizable potential model N. Yoshii, H. Yoshie, S. Okazaki JOURNAL OF CHEMICAL PHYSICS 109 4873-4884 1998
  •  A molecular dynamics study of PρT diagram of sub- and supercritical water using a polarizable potential model N. Yoshii, H. Yoshie, S. Okazaki Rev. High Pressure Sci. Technol. 7 1115-1117 1998
  •  Anomalous acoustic dynamics in liquid water: The origin of the low frequency mode MOLECULAR PHYSICS 87 1405-1421 1996
  •  Molecular theory for the nonequilibrium free energy profile in electron transfer reaction S.-H. Chong, G. Basu, F. Hirata JOURNAL OF PHYSICAL CHEMISTRY B 99 10526-10529 1995
  •  Temperature dependence of stability of a hydrated electron: An integral equation study F. Hirata JOURNAL OF PHYSICAL CHEMISTRY B 98 9649-9656 1994
  •  Molecular dynamics algorithms for quantum Monte Carlo methods CHEMICAL PHYSICS LETTERS 482 165-170 2009/10
  •  Quantum fluctuations of an OCS molecule in superfluid helium-4 clusters AIP Conf. Proc. 1046  11-14 2008
  •  Quantum rotational fluctuation of a linear molecule doped in superfluid helium clusters JOURNAL OF PHYSICS-CONDENSED MATTER 20  494205(4pages) 2008
  •  A molecular-dynamics study of the equation of state of water using a fluctuating-charge model N Yoshii,R Miyauchi,S Miura,S Okazaki CHEMICAL PHYSICS LETTERS 317 3-5 414 2000/02 
  •  Path integral hybrid Monte Carlo for the bosonic many-body systems S Miura,S Okazaki CHEMICAL PHYSICS LETTERS 308 1-2 115 1999/07 
  •  A Molecular Dynamics Study of P ρ T-Diagram of Sub- and Supercritical Water Using a Polarizable Potential Model N. Yoshii,H. Yoshie,S. Miura,S. Okazaki Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu 7 1115 1998 
  •  Anomalous acoustic dynamics in liquid water: The origin of the low frequency mode S Miura MOLECULAR PHYSICS 87 6 1405 1996/04 
  •  Path integral hybrid Monte Carlo algorithm for correlated Bose fluids S Miura,J Tanaka JOURNAL OF CHEMICAL PHYSICS 120 5 2160 2004/02 
  •  Quantum Fluctuations of an OCS Molecule in Superfluid Helium-4 Clusters Shinichi Miura SELECTED PAPERS FROM ICNAAM 2007 AND ICCMSE 2007 1046 11 2008 
  •  A large-scale molecular dynamics study of dynamic structure factor and dispersion relation of acoustic mode in liquid and supercritical water T Komatsu,N Yoshii,S Miura,S Okazaki FLUID PHASE EQUILIBRIA 226 345 2004/12 
  •  Path integral molecular dynamics method based on a pair density matrix approximation: An algorithm for distinguishable and identical particle systems S Miura,S Okazaki JOURNAL OF CHEMICAL PHYSICS 115 12 5353 2001/09 
  •  Density fluctuation and hydrogen-bonded clusters in supercritical water. A molecular dynamics analysis using a polarizable potential model N Yoshii,S Miura,S Okazaki BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 72 2 151 1999/02 
  •  Path integral molecular dynamics for Bose-Einstein and Fermi-Dirac statistics S Miura,S Okazaki JOURNAL OF CHEMICAL PHYSICS 112 23 10116 2000/06 
  •  Path integral hybrid Monte Carlo study on structure of small helium-4 clusters doped with a linear molecule Shinichi Miura JOURNAL OF LOW TEMPERATURE PHYSICS 148 5-6 839 2007/09 
  •  First-principles study of spontaneous polarisation and water dipole moment in ferroelectric ice XI Fumiyuki Ishii,Kei Terada,Shinichi Miura MOLECULAR SIMULATION 38 5 369 2012 
  •  Variational path integral molecular dynamics study of small para-hydrogen clusters Shinichi Miura Progress in Theoretical Chemistry and Physics 10 2012 
  •  A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics M Shiga,M Tachikawa,S Miura JOURNAL OF CHEMICAL PHYSICS 115 20 9149 2001/11 
  •  Isotope effect on the structure of quantum fluid: a generalized Ornstein-Zernike analysis K Shinoda,S Miura,S Okazaki CHEMICAL PHYSICS LETTERS 337 4-6 306 2001/04 
  •  On the solvation structure of a raregas solute in superfluid helium-4 S Miura JOURNAL OF MOLECULAR LIQUIDS 119 1-3 41 2005/05 
  •  A molecular dynamics study of dielectric constant of water from ambient to sub- and supercritical conditions using a fluctuating-charge potential model N Yoshii,S Miura,S Okazaki CHEMICAL PHYSICS LETTERS 345 1-2 195 2001/09 
  •  Path integral hybrid Monte Carlo calculation of the bosonic oscillators S Miura,S Okazaki JOURNAL OF MOLECULAR LIQUIDS 90 1-3 21 2001/02 
  •  MOLECULAR THEORY FOR THE NONEQUILIBRIUM FREE-ENERGY PROFILE IN ELECTRON-TRANSFER REACTION SH CHONG,S MIURA,G BASU,F HIRATA JOURNAL OF PHYSICAL CHEMISTRY 99 26 10526 1995/06 
  •  A variational path integral molecular dynamics method applied to molecular vibrational fluctuations Shinichi Miura MOLECULAR SIMULATION 38 5 378 2012 
  •  An ab initio path integral molecular dynamics study of double proton transfer in the formic acid dimer S Miura,ME Tuckerman,ML Klein JOURNAL OF CHEMICAL PHYSICS 109 13 5290 1998/10 
  •  Molecular dynamics algorithms for quantum Monte Carlo methods Shinichi Miura CHEMICAL PHYSICS LETTERS 482 1-3 165 2009/11 
  •  Molecular Dynamics and Hybrid Monte Carlo Algorithms for the Variational Path Integral with a Fourth-Order Propagator Shinichi Miura ADVANCES IN QUANTUM MONTE CARLO 1094 177 2012 
  •  Quantum rotation of carbonyl sulfide molecules in superfluid helium clusters: a path integral hybrid Monte Carlo study S Miura JOURNAL OF PHYSICS-CONDENSED MATTER 17 45 S3259 2005/11 
  •  Rotational fluctuation of molecules in quantum clusters. II. Molecular rotation and superfluidity in OCS-doped helium-4 clusters Shinichi Miura JOURNAL OF CHEMICAL PHYSICS 126 11 2007/03 
  •  A variational path integral molecular dynamics study of a solid helium-4 Shinichi Miura COMPUTER PHYSICS COMMUNICATIONS 182 1 274 2011/01 
  •  Rotational fluctuation of molecules in quantum clusters. I. Path integral hybrid Monte Carlo algorithm Shinichi Miura JOURNAL OF CHEMICAL PHYSICS 126 11 2007/03 
  •  Density matrix and eigenstates for an excess electron in water A Sethia,S Miura,F Hirata JOURNAL OF MOLECULAR LIQUIDS 90 1-3 225 2001/02 
  •  A path integral centroid molecular dynamics study of nonsuperfluid liquid helium-4 S Miura,S Okazaki,K Kinugawa JOURNAL OF CHEMICAL PHYSICS 110 9 4523 1999/03 
  •  A molecular dynamics study of sub- and supercritical water using a polarizable potential model N Yoshii,H Yoshie,S Miura,S Okazaki JOURNAL OF CHEMICAL PHYSICS 109 12 4873 1998/09 
  •  Quantum rotational fluctuation of a linear molecule doped in superfluid helium clusters Shinichi Miura JOURNAL OF PHYSICS-CONDENSED MATTER 20 49 2008/12 
  •  A generalized Ornstein-Zernike integral equation study of atomic impurities in quantum fluids K Shinoda,S Miura,S Okazaki JOURNAL OF CHEMICAL PHYSICS 115 9 4161 2001/09 
  •  A molecular approach to quantum fluids based on a generalized Ornstein-Zernike integral equation K Shinoda,S Miura,S Okazaki JOURNAL OF CHEMICAL PHYSICS 114 17 7497 2001/05 
  •  Ab initio molecular orbital calculation considering the quantum mechanical effect of nuclei by path integral molecular dynamics M Shiga,M Tachikawa,S Miura CHEMICAL PHYSICS LETTERS 332 3-4 396 2000/12 
  •  Potential energy landscape and thermodynamic transitions of coarse-grained protein models revealed by the multicanonical generalized hybrid Monte Carlo method Natsuki Mukuta,Shinichi Miura Biophysics and Physicobiology 17 0 14 2020
  •  Efficient algorithms for semiclassical instanton calculations based on discretized path integrals Tsutomu Kawatsu,Shinichi Miura JOURNAL OF CHEMICAL PHYSICS 141 2 14 2014/07 
  •  Comparative study of 3D-RISM theory and molecular dynamics calculations for the free-energy landscape of a hydrated dipeptide Hiroshi Iwasaki,Satoshi Yamaguchi,Shinichi Miura MOLECULAR SIMULATION 43 13-16 1406 2017 
  •  An efficient computational method for the implementation of a semi-classical instanton approach using discretized path integrals T. Kawatsu,S. Miura 24TH IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (IUPAP-CCP 2012) 454 7 2013 
  •  Isotope effects of ammonia umbrella flip using semiclassical instanton calculations based on discretized path integrals Tsutomu Kawatsu,Shinichi Miura CHEMICAL PHYSICS LETTERS 634 146 2015/08 
  •  Quantum structural fluctuations of protonated water clusters (H2O) H+ (n = 1 − 4) studied by variational molecular dynamics method Hiroki Sugisawa,Tomonori Ida,Shinichi Miura Journal of Molecular Liquids 284 157 2019/06
  •  A 3D-RISM integral equation study of a hydrated dipeptide Hiroshi Iwasaki,Shinnosuke Gyoubu,Tsutomu Kawatsu,Shinichi Miura MOLECULAR SIMULATION 41 10-12 1015 2015/08 
  •  Quantum structural fluctuation in para -hydrogen clusters revealed by the variational path integral method Shinichi Miura Journal of Chemical Physics 148 10 102333 2018/03/14 
  •  The isotope effects on a hydrogen transfer using path integral instanton method Tsutomu Kawatsu,Shinichi Miura MOLECULAR SIMULATION 41 10-12 861 2015/08 
  •  Analytical expressions on harmonic oscillators for variational path integrals Yuki Kamibayashi,Shinichi Miura MOLECULAR SIMULATION 41 10-12 808 2015/08 
  •  Development of a generalized hybrid Monte Carlo algorithm to generate the multicanonical ensemble with applications to molecular systems Natsuki Mukuta,Shinichi Miura Journal of Chemical Physics 149 7 2018/08/21 
  •  Variational path integral molecular dynamics study of a water molecule Shinichi Miura Journal of Physics: Conference Series 454 1 2013 
  •  On computational efficiency of the hybrid Monte Carlo method applied to the multicanonical ensemble Tsugumichi Tagawa,Toshihiro Kaneko,Shinichi Miura MOLECULAR SIMULATION 43 13-16 1291 2017 
  •  Molecular dynamics study on fast diffusion of hydrogen molecules in filled ice II Asuka Harada,Yudha Arman,Shinichi Miura Journal of Molecular Liquids 292 111316 2019/10
  •  Variational path integral molecular dynamics and hybrid Monte Carlo algorithms using a fourth order propagator with applications to molecular systems Yuki Kamibayashi,Shinichi Miura JOURNAL OF CHEMICAL PHYSICS 145 7 11 2016/08 
  •  Quantum structural fluctuation in molecular hydrogen clusters Shinichi Miura J. Comput. Chem. Jpn. 15 136-142 2016
  •  Structural Fluctuation of a Protonated Water Cluster Cometta S. Guritno and Shinichi Miura Recent Dev. Comput. Sci. 4 17 2013
  •  A variational path integral molecular dynamics study of a solid helium-4 COMPUTER PHYSICS COMMUNICATIONS 182 274-276 2011/01

Conference Presentations

  • Quantum structural fluctuation in small and medium-sized para-hydrogen clusters(conference:Telluride Science Research Center (TSRC) workshop on "Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems")(2017/07)
  • Development of variational path integral molecular dynamics method with applications to quantum many-body systems(conference:International Symposium on Computational Science 2017)(2017/07)
  • Development of hybrid Monte Carlo algorithm to generate the multicanonical ensemble(conference:The 4th International Conference on Molecular Simulation)(2016/10/23)
  • String method combined with an integral equation theory of liquids for minimum free energy path in condensed phase processes(conference:The 4th International Conference on Molecular Simulation)(2016/10/23)
  • Development of variational path integral molecular dynamics method with applications to quantum clusters(conference:The 4th International Conference on Molecular Simulation)(2016/10/24)

show all

  • Path integral simulation studies on quantum clusters(conference:Pacifichem 2015)(2015/12/19)
  • Development of variational path integral molecular dynamics method with applications to molecular systems(conference:International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nose Dynamics 30 Years)(2014/11/11)
  • A 3D-RISM/MD hybrid simulation study of a small hydrated protein molecule(conference:9th Liquid Matter Conference)(2014/07/24)
  • ISOTOPE EFFCETS OF TUNNELING SPLITTING BETWEEN MOLECULAR CONFIGURATIONS(conference:Nagoya Symposium on Depletion Forces: Celebrating the 60th Anniversary of the Asakura-Oosawa Theory)(2014/03/14)
  • A variational path integral molecular dynamics study of molecules using a fourth order propagator(conference:3rd International Conference on Molecular Simulation)(2013/11/18)
  • Analysis of the structural transition of a chignolin molecule using the 3D-RISM/MD hybrid simulation method(conference:3rd International Conference on Molecular Simulation)(2013/11/19)
  • Variational path integral molecular dynamics with applications to molecular systems(conference:3rd International Conference on Molecular Simulation)(2013/11/20)
  • Variational path integral molecular dynamics with applications to molecular systems(conference:3rd International Conference on Molecular Simulation)
  • A 3-D RISM/MD Study of a Small Hydrated Protein Molecule(conference:33rd International Conference on Solution Chemistry)(2013/07/10)
  • Thermal and Quantum Structural Fluctuation of Small Protonated Water Clusters: A Path Integral Molecular Dynamics Study(conference:33rd International Conference on Solution Chemistry)(2013/07/09)
  • Tunnel Process Calculation for Molecular Systems using ab initio Path-integral Instanton Method(conference:33rd International Conference on Solution Chemistry)(2013/07/09)
  • Folding transition of a model protein molecule studied by the multicanonical generalized hybrid Monte Carlo method(conference:Joint Conference of EMLG/JMLG Meeting 2018 and 41st Symposium on Solution Chemistry of Japan)(2018/11/08)

Others

  •  Path integral molecular dynamics for Bose-Einstein and Fermi-Dirac statistics S. Okazaki 29 92-93 2000

Arts and Fieldwork

Patent

Theme to the desired joint research

Grant-in-Aid for Scientific Research

○「量子ナノ液滴内の分子過程に関する理論的研究」(2007-2010) 
○「量子凝縮系内の化学的プロセスに関する理論的研究」(2003-2006) 
○「超流動液体ヘリウム内の化学的過程に対する理論的研究」(2000-2002) 
○「溶液内化学反応の第一原理分子動力学」(1997-1998) 
○「量子液滴ビームを駆使したナノ水素超流動相の微視的探索」(2020-2024) 
○2022「拡張アンサンブル法と液体論を結合したタンパク質の第一原理三次構造予測法の開発」(2020-2022) 
○「水素結合分子集団の量子振動状態に関する新規高精度シミュレーション手法の開発」(2011-2013) 

Competitive research funding,Contribution

Collaborative research,Consignment study

Classes (Bachelors)

○Introduction to Region-studies(2017)
○Presentation and Debate (Freshman Seminar II)(2017)
○Fundamental Physics 2(2017)
○Presentation and Debate (Freshman Seminar II)(2017)
○Exercise in Mechanics 1(2017)
○GS English Language for Undergraduates I (English for Science and Engineering)(2017)
○Freshman Seminar I(2017)
○GS English Language for Undergraduates II (English for Science and Engineering)(2017)
○Introduction to Computer Experiments 2B(2017)
○Research Work in Computational Experimental Science(2017)
○Introduction to Computer Experiments 2A(2017)
○Chemical Physics(2017)
○Computer Experiments 2(2017)
○Introduction to Region-studies(2016)
○Selected Topics(2016)
○Exercise in Thermodynamics Statistical Mechanics 2(2016)
○Selected Topics(2016)
○Presentation and Debate (Freshman Seminar II)(2016)
○Research Work in Computational Experimental Science(2016)
○Computer Experiments 2(2016)
○Exercise in Mechanics 1(2016)
○Chemical Physics(2016)
○Introduction to Computer Experiments 2(2016)
○Fundamental Physics 2(2016)
○Freshman Seminar I(2016)

Classes (Graduate Schools)

○Seminar B(2017)
○Computational Condensed Matter Science(2017)
○Computational Experimentation Science b(2017)
○Computational Experimentation Science a(2017)
○Introduction to Computational Experimentation Science a(2017)
○Topics in Computational Science a(2017)
○Topics in Computational Science b(2017)
○Exercise B(2017)
○Introduction to Computational Experimentation Science b(2017)
○Research Work B(2017)
○Computational Experimentation Science a(2016)
○Exercise B(2016)
○Computational Experimentation Science b(2016)
○Research Work B(2016)
○Computational Condensed Matter Science(2016)
○Seminar B(2016)

International Project

International Students

Lecture themes

Others (Social Activities)

To Page Top