Development of dynamical simulation method for quantum liquids and its extension to identical particle systems

• Project/Area Number: 21750001
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Physical chemistry
• Research Institution: Hokkaido University
• Principal Investigator: NAKAYAMA Akira 北海道大学, 大学院・理学研究院, 助教 (10422007)
• Project Period (FY): 2009 – 2011
• Project Status: Completed (Fiscal Year 2011)
• Budget Amount: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000); Fiscal Year 2011: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000); Fiscal Year 2010: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000); Fiscal Year 2009: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
• Keywords: 理論化学 / 量子動力学 / 量子ダイナミクス / 量子流体 / 時間相関関数 / 同種粒子

Research Abstract

We have developed a novel approach to calculate time correlation functions for quantum liquids with the ultimate goal of obtaining numerically exact solutions. This method is based on the cluster expansion technique and the complex-time propagator of the whole system is constructed by those of a few particles systems, which are evaluated quite accurately. We have applied this method to time correlation functions of liquid para-hydrogen and liquid helium and succeeded in obtaining converged results for relatively short-time regions. The extension to identical particle systems(Bose and Fermi particles) is also carried and the effects of particle exchanges on the time correlation functions are examined in detail.

Research Products

• [Journal Article] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices (2012)
  • Author(s): A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
  • Journal Title: J. Chem. Phys Volume: 136(5) Issue: 5 Pages: 54506-54506
  • DOI: 10.1063/1.3680562
  • NAID: 120003898273
  • Peer Reviewed
• [Journal Article] Enhancement of sampling efficiency in ab initio Monte Carlo simulations using an auxiliary potential energy surface (2012)
  • Author(s): A.Nakayama
  • Journal Title: Advances in Quantum Monte Carlo (ACS Symposium Series 1094) Volume: 1,094 Pages: 27-40
  • DOI: 10.1021/bk-2012-1094.ch003
  • ISBN: 9780841227507, 9780841227514
  • Peer Reviewed
• [Journal Article] Ultrafast nonradiative decay of electronically excited states of malachite green : ab initio calculations (2011)
  • Author(s): A. Nakayama and T. Taketsugu
  • Journal Title: J. Phys. Chem. A Volume: 115(32) Issue: 32 Pages: 8808-8815
  • DOI: 10.1021/jp203415m
  • Peer Reviewed
• [Journal Article] Photolysis mechanism of a squarylium dye (2010)
  • Author(s): K. Katayama, T. Shoji, K. Naito, T. Eitoku, and A. Nakayama
  • Journal Title: J. Photochem. Photobiol. A Volume: 214(2-3) Issue: 2-3 Pages: 264-268
  • DOI: 10.1016/j.jphotochem.2010.07.009
  • Peer Reviewed
• [Journal Article] Photolysis mechanism of a squarylium dye (2010)
  • Author(s): K.Katayama
  • Journal Title: J.Photochem.Photobiol Volume: 214 Pages: 264-268
  • Peer Reviewed
• [Journal Article] Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ* state (2009)
  • Author(s): Y. Ootani, K. Satoh, A. Nakayama, T. Noro, and T. Taketsugu
  • Journal Title: J. Chem. Phys Volume: 131(19)
  • NAID: 120001702449
  • Peer Reviewed
• [Journal Article] Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surface (2009)
  • Author(s): A. Nakayama, T. Taketsugu, and M. Shiga
  • Journal Title: Chem. Lett Volume: 38(10) Issue: 10 Pages: 976-977
  • DOI: 10.1246/cl.2009.976
  • NAID: 10025547170
  • Peer Reviewed
• [Journal Article] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution (2009)
  • Author(s): D. Kina, P. Arora, A. Nakayama, T. Noro, M. S. Gordon, and T. Taketsugu
  • Journal Title: Int. J. Quantum Chem Volume: 109(10) Issue: 10 Pages: 2308-2318
  • DOI: 10.1002/qua.22157
  • Peer Reviewed
• [Journal Article] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface (2009)
  • Author(s): A.Nakayama
  • Journal Title: The Journal of Chemical Physics 130
  • NAID: 120005460252
  • Peer Reviewed
• [Journal Article] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution (2009)
  • Author(s): D.Kina
  • Journal Title: International Journal of Quantum Chemistry 109 Pages: 2308-2318
  • Peer Reviewed
• [Journal Article] Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surface (2009)
  • Author(s): A.Nakayama
  • Journal Title: Chemistry Letters 38 Pages: 976-977
  • NAID: 10025547170
  • Peer Reviewed
• [Journal Article] Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ* state (2009)
  • Author(s): Y.Ootani
  • Journal Title: The Journal of Chemical Physics 131
  • Peer Reviewed
• [Presentation] Computational study of relaxation pathways in electronically excited states of dye molecules in the gas and solution phases (2011)
  • Author(s): A. Nakayama and T. Taketsugu
  • Organizer: the 5th Asian Pacific Conference of Theoretical and Computational Chemistry(APCTCC5)
  • Place of Presentation: Rotorua, New Zealand
• [Presentation] Nonradiative decay of electronically excited states of triphenyl methane dyes (2011)
  • Author(s): A. Nakayama and T. Taketsugu
  • Organizer: the 14^<th> Asian Chemical Congress(14ACC)
  • Place of Presentation: Bangkok, Thailand
• [Presentation] Ultrafast deactivation channel of electronically excited states of diphenyl and triphenyl methane dyes (2011)
  • Author(s): A. Nakayama and T. Taketsugu
  • Organizer: WATOC2011
  • Place of Presentation: Santiago de Compostela, Spain
• [Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices (2011)
  • Author(s): A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
  • Organizer: MATRIX2011, UBC
  • Place of Presentation: Vancouver, Canada
• [Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices (2011)
  • Author(s): A.Nakayama
  • Organizer: MATRIX2011
  • Place of Presentation: University of British Columbia (Canada)(招待講演)
• [Presentation] Nonradiative decay of electronically excited states of triphenyl methanedyes (2011)
  • Author(s): A.Nakayama
  • Organizer: the 14th Asian Chemical Congress
  • Place of Presentation: Queen Sirikit National Convention Center (Thailand)(招待講演)
• [Presentation] Efficient sampling for ab initio Monte Carlo simulations of molecular clusters using an auxiliary potential energy surface (2010)
  • Author(s): A. Nakayama and T. Taketsugu
  • Organizer: PACIFICHEM 2010
  • Place of Presentation: Symposium on Advances in Quantum Monte Carlo, Honolulu
• [Presentation] Ultrafast radiationless decays of electronically excited state of malachite green : ab initio calculations (2010)
  • Author(s): A. Nakayama and T. Taketsugu
  • Organizer: PACIFICHEM 2010
  • Place of Presentation: Honolulu, HI
• [Presentation] Water oxidation in single-site ruthenium metal complex : ab initio molecular dynamics simulations (2010)
  • Author(s): A. Nakayama and T. Taketsugu
  • Organizer: The 70th Okazaki International Conference on Molecular mechanism of photosynthetic energy conversion : the present research and future prospects
  • Place of Presentation: Okazaki, Japan
• [Presentation] 凝縮系の量子シミュレーション (2010)
  • Author(s): 中山哲
  • Organizer: 第11回大つくば物理化学セミナー
  • Place of Presentation: 城西大学鋸南セミナーハウス、安房郡鋸南町
• [Presentation] 理論化学・計算化学とは?-分子科学の視点から- (2010)
  • Author(s): 中山哲
  • Organizer: 第26回緑陰セミナー
  • Place of Presentation: 札幌市青少年山の家、札幌
• [Presentation] Efficient sampling for ab initio Monte Carlo simulations of molecular clusters using an auxiliary potential energy surface (2010)
  • Author(s): A.Nakayama
  • Organizer: PACIFICHEM 2010
  • Place of Presentation: Honolulu, HI, USA
• [Presentation] Ultrafast radiationless decays of electronically excited state of malachite green : ab initio calculations (2010)
  • Author(s): A.Nakayama
  • Organizer: PACIFICHEM 2010
  • Place of Presentation: Honolulu, HI, USA
• [Presentation] 凝縮系の量子シミュレーション (2010)
  • Author(s): 中山哲
  • Organizer: 第11回大つくば物理化学セミナー
  • Place of Presentation: 千葉県安房郡鋸南町(招待講演)
• [Presentation] 理論化学・計算化学とは?-分子科学の視点から- (2010)
  • Author(s): 中山哲
  • Organizer: 第26回緑陰セミナー
  • Place of Presentation: 札幌(招待講演)
• [Presentation] Water oxidation in single-site ruthenium metal complex : ab initio molecular dynamics simulations (2010)
  • Author(s): A.Nakayama
  • Organizer: The 70th Okazaki International Conference
  • Place of Presentation: Okazaki, Japan
• [Presentation] Ultrafast radiationless decays of electronically excited state of malachite green : ab initio calculations (2009)
  • Author(s): A.Nakayama
  • Organizer: APCTCC4
  • Place of Presentation: Port Dickson, Malaysia
  • Year and Date: 2009-12-21
• [Presentation] 経路積分法を基にした分子シミュレーション (2009)
  • Author(s): 中山哲
  • Organizer: 東海理論化学セミナー
  • Place of Presentation: 岐阜大学地域科学部、岐阜
  • Year and Date: 2009-12-12
• [Presentation] Ultrafast radiationless decays of electronically excited state of malachite green : ab initio calculations (2009)
  • Author(s): A. Nakayama and T. Taketsugu
  • Organizer: Asian Pacific Conference of Theoretical and Computational Chemistry
  • Place of Presentation: Port Dickson, Malaysia
• [Presentation] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface (2009)
  • Author(s): A. Nakayama and T. Taketsugu
  • Organizer: ICQC2009
  • Place of Presentation: Helsinki, Finland
• [Book] QM/MM study of excited state solvation dynamics of biomolecules (2010)
  • Author(s): T. Taketsugu, D. Kina, A. Nakayama, T. Noro, and M. S. Gordon
  • Publisher: Wiley
• [Book] Hydrogen Bonding and Transfer in the Excited States (2010)
  • Author(s): T.Taketsugu
  • Total Pages: 10
  • Publisher: Wiley
• [Book] Enhancement of sampling efficiency in ab initio Monte Carlo simulations using an auxiliary potential energy surface
  • Author(s): A. Nakayama and T. Taketsugu
  • Publisher: ACS Symposium Series