Development of new quantum chemistry with numerical integrals for super-accurate and parallel efficiency

• Project/Area Number: 23655019
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Yokohama City University
• Principal Investigator: TACHIKAWA Masanori 横浜市立大学, 生命ナノシステム科学研究科, 教授 (00267410)
• Project Period (FY): 2011 – 2012
• Project Status: Completed (Fiscal Year 2012)
• Budget Amount: ¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000); Fiscal Year 2012: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000); Fiscal Year 2011: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
• Keywords: 量子モンテカルロ法 / 経路積分法 / 並列アルゴリズム / 陽電子化合物 / 分子振動解析 / 二電子基底

Research Abstract

Recently, we have developed some first-principles approaches for multi-component systems including both electrons and nuclei (positron) quantum-mechanically. In this project, we have developed more accurate methods and implemented for parallel efficiency, and applied to positronic compound and molecular vibrational frequencies.

Research Products

• [Journal Article] Ab initio path integral simulations for the fluoride ion-water clusters: Competitive nuclear quantum effect between F--water and water-water hydrogen bonds (2013)
  • Author(s): Y. Kawashima, K. Suzuki, and M. Tachikawa
  • Journal Title: J. Phys. Chem. A
  • Peer Reviewed
• [Journal Article] Muon-electron hyperfine coupling constants of muoniated ethyl radical: a path integral simulations with semi-empirical molecular orbital study (2013)
  • Author(s): K. Yamada, Y. Kawashima, and M. Tachikawa
  • Journal Title: Chin. J. Phys.
  • Peer Reviewed
• [Journal Article] Theoretical study of substituent effect on the electronic excited states of chromophore in cyan fluorescent proteins (2013)
  • Author(s): M. Takahashi, J. Koseki, Y. Kita, Y. Kawashima, and M. Tachikawa
  • Journal Title: Chin. J. Phys.
  • Peer Reviewed
• [Journal Article] Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method (2013)
  • Author(s): T. Udagawa, T. Ishimoto, and M. Tachikawa
  • Journal Title: Molecules
  • Peer Reviewed
• [Journal Article] Temperature dependence on the structure of Zundel cation and its isotopomers (2013)
  • Author(s): K. Suzuki ,M. Tachikawa, and M. Shiga
  • Journal Title: Temperature dependence on the structure of Zundel cation and its isotopomers
  • Peer Reviewed
• [Journal Article] Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: An ab initio path integral molecular dynamics study (2013)
  • Author(s): Y. Kawashima and M. Tachikawa
  • Journal Title: Chem. Phys. Lett.
  • Peer Reviewed
• [Journal Article] Quantum chemical investigation of the Doppler broadening of positron annihilation radiation spectra in polymers (2013)
  • Author(s): K. Koyanagi, Y. Kita, K. Sato, Y. Kobayashi, and M. Tachikawa
  • Journal Title: Chin. J. Phys.
  • Peer Reviewed
• [Journal Article] Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl^<->(H_2O)_1-4 (2013)
  • Author(s): Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
  • Journal Title: Chem. Phys.
  • Peer Reviewed
• [Journal Article] Theoretical analysis of phase transition temperature of hydrogen-bonded dielectric materials induced by H/D isotope effec (2013)
  • Author(s): T. Ishimoto and M. Tachikawa
  • Journal Title: Progress in Theoretical Chemistry and Physics
  • Peer Reviewed
• [Journal Article] Quantum fluctuation and vibrational dynamics of aqueous Cu^ and Ag^ clusters (2013)
  • Author(s): A. Koizumi, M. Tachikawa, and M. Shiga
  • Journal Title: Chem. Phys.
  • Peer Reviewed
• [Journal Article] Semiempirical investigations on the stabilization energies and ionic hydrogen-bonded structures of F^<->(H_2O)n and Cl^<->(H_2O)_n (n=1-4) clusters (2013)
  • Author(s): Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
  • Journal Title: J. Theoret. Appl. Phys.
  • Peer Reviewed
• [Journal Article] Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with muti-component density functional theory (2013)
  • Author(s): Y. Kita, H. Kamikubo, M. Kataoka, and M. Tachikawa
  • Journal Title: Chem. Phys.
  • Peer Reviewed
• [Journal Article] Gold-standard coupled-cluster study of the ground-state chromium dimer cation (2013)
  • Author(s): Y. Yamada, K. Hongo, K. Egashira, Y. Kita, U. Nagashima, and M. Tachikawa
  • Journal Title: Chem. Phys. Lett. Volume: 555 Pages: 84-86
  • Peer Reviewed
• [Journal Article] Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl-(H2O)1-4 (2013)
  • Author(s): Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
  • Journal Title: Chem. Phys. Volume: in press
  • Peer Reviewed
• [Journal Article] Quantum fluctuation and vibrational dynamics of aqueous Cu+ and Ag+ clusters (2013)
  • Author(s): A. Koizumi, M. Tachikawa, and M. Shiga
  • Journal Title: Chem. Phys. Volume: in press
  • Peer Reviewed
• [Journal Article] Semiempirical investigations on the stabilization energies and ionic hydrogen-bonded structures of F-(H2O)n and Cl-(H2O)n (n=1-4) clusters (2013)
  • Author(s): Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
  • Journal Title: J. Theoret. Appl. Phys. Volume: in press
  • Peer Reviewed
• [Journal Article] Theoretical Study on the Phase Transition and the H/D Isotope Effect of Squaric Acid (2012)
  • Author(s): T. Ishimoto and M. Tachikawa
  • Journal Title: Ferroics and Multiferroics (Periodical of Solid State Phenomena) Volume: 189 Pages: 169-177
  • Peer Reviewed
• [Journal Article] Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K_3H_1-xD_x(SO_4)_2, Mixed (H_1-xD_x)_2SQ, Tritiated TKHS, and T_2SQ Crystals (2012)
  • Author(s): T. Ishimoto and M. Tachikawa
  • Journal Title: Ferroelectrics Volume: 43 Pages: 170-179
  • Peer Reviewed
• [Journal Article] Ab initio path integral molecular dynamics simulations of F_2H^<-> and F_2H_3^ (2012)
  • Author(s): K. Suzuki,H. Ishibashi, K. Yagi, M. Shiga, and M. Tachikawa
  • Journal Title: Progress in Theoretical Chemistry and Physics Volume: B26 Pages: 207-216
  • Peer Reviewed
• [Journal Article] Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations (2012)
  • Author(s): J. Koseki, Y. Kita, S. Hiraoka, U. Nagashima, and M. Tachikawa
  • Journal Title: Int. J. Quant. Chem. Volume: 113 Pages: 397-400
  • Peer Reviewed
• [Journal Article] Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi- component molecular orbital study for vibrational excited states (2012)
  • Author(s): K. Koyanagi, Y. Kita, and M. Tachikawa
  • Journal Title: Int. J. Quant. Chem. Volume: 113 Pages: 382-385
  • Peer Reviewed
• [Journal Article] Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules (2012)
  • Author(s): M. Hatakeyama, T. Mashiko, H. Hazama, K. Awazu, and M. Tachikawa
  • Journal Title: Int. J. Quant. Chem. Volume: 113 Pages: 125-129
  • Peer Reviewed
• [Journal Article] Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches (2012)
  • Author(s): M. Tachikawa, Y. Kita, and R. J. Buenker
  • Journal Title: New J. Phys. Volume: 14
  • Peer Reviewed
• [Journal Article] Systematic theoretical investigation of positron-binding to amino acid molecules with ab initio multi-component molecular orbital approach (2012)
  • Author(s): K. Koyanagi, Y. Kita, and M. Tachikawa
  • Journal Title: Eur. Phys. J. D Volume: 66
  • Peer Reviewed
• [Journal Article] Quantum tautomerization in porphycene and its isotopomers: Path-integral molecular dynamics simulations (2012)
  • Author(s): T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, and M. Tachikawa
  • Journal Title: Chem. Phys. Volume: 394 Pages: 46-51
  • Peer Reviewed
• [Journal Article] Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K3H1-xDx(SO4)2, Mixed (H1-xDx)2SQ, Tritiated TKHS, and T2SQ Crystals (2012)
  • Author(s): T. Ishimoto and M. Tachikawa
  • Journal Title: Ferroelectrics Volume: 433 Pages: 170-179
  • Peer Reviewed
• [Journal Article] Ab initio path integral molecular dynamics simulations of F2H- and F2H3+ (2012)
  • Author(s): K. Suzuki, H. Ishibashi, K. Yagi, M. Shiga, and M. Tachikawa
  • Journal Title: Progress in Theoretical Chemistry and Physics Volume: B26 Pages: 207-216
  • Peer Reviewed
• [Journal Article] Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method (2011)
  • Author(s): N. Shimizu, T. Ishimoto, and M. Tachikawa
  • Journal Title: Theor. Chem. Acc. Volume: 130 Pages: 679-685
  • Peer Reviewed
• [Journal Article] Role of CH-pi interaction energy in self-assembled gear-shaped amphiphile molecules: Correlated ab initio molecular orbital and density functional theory study (2011)
  • Author(s): J. Koseki, Y. Kita, S. Hiraoka, U. Nagashima, and M. Tachikawa
  • Journal Title: Theor. Chem. Acc. Volume: 130 Pages: 1055-1059
  • Peer Reviewed
• [Journal Article] Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters: A Perspective from Semiempirical Path Integral Simulations (2011)
  • Author(s): S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Shiga, and M. Tachikawa
  • Journal Title: J. Phys. Chem. A Volume: 115 Pages: 11486-11494
  • Peer Reviewed
• [Journal Article] Isotope effect of proton and deuteron adsorption site on Zeolite-Templated carbon using path integral molecular dynamics (2011)
  • Author(s): K. Suzuki, M. Tachikawa, H. Ogawa, S. Ittisanronnachai, H. Nishihara, T. Kyotani, and U. Nagashima
  • Journal Title: Theor. Chem. Acc. Volume: 130 Pages: 1039-1042
  • Peer Reviewed
• [Journal Article] Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair (2011)
  • Author(s): M. Daido, A. Koizumi, M. Shiga, and M. Tachikawa
  • Journal Title: Theor. Chem. Acc. Volume: 130 Pages: 385-391
  • Peer Reviewed
• [Journal Article] Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides (2011)
  • Author(s): Y. Kita, R. Maezono, M. Tachikawa, M. Towler, and R. J. Needs
  • Journal Title: J. Chem. Phys. Volume: 135
  • Peer Reviewed
• [Journal Article] Ab initio path integral simulation of AgOH(H_2O) (2011)
  • Author(s): A. Koizumi, K. Suzuki, M. Shiga, and M. Tachikawa
  • Journal Title: nt. J. Quant. Chem. Volume: 112 Pages: 136-139
  • Peer Reviewed
• [Journal Article] Theoretical study of the reversible photoconversion mechanism in Dronpa (2011)
  • Author(s): J. Koseki, Y. Kita, U. Nagashima, and M. Tachikawa
  • Journal Title: Procedia Comput. Sci. Volume: 4 Pages: 251-260
  • Peer Reviewed
• [Journal Article] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation (2011)
  • Author(s): J. Koseki, Y. Kita, and M. Tachikawa
  • Journal Title: Chem. Lett. Volume: 40 Pages: 476-477
  • Peer Reviewed
• [Journal Article] Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI - Role of vibrational entropic contribution in thermally averaged proton affinities - (2011)
  • Author(s): M. Hatakeyama and M. Tachikawa
  • Journal Title: Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI - Role of vibrational entropic contribution in thermally averaged proton affinities - Volume: 46 Pages: 376-382
  • Peer Reviewed
• [Journal Article] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential (2011)
  • Author(s): K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa , H. Nishihara, T. Kyotani, and U. Nagashima
  • Journal Title: Comp. Theor. Chem. Volume: 975 Pages: 128-133
  • Peer Reviewed
• [Journal Article] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters (2011)
  • Author(s): M. Sugimoto, M. Shiga, and M. Tachikawa
  • Journal Title: Comp. Theor. Chem. Volume: 975 Pages: 31-37
  • Peer Reviewed
• [Journal Article] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory (2011)
  • Author(s): Y. Kita and M. Tachikawa
  • Journal Title: Comp. Theor. Chem. Volume: 975 Pages: 9-12
  • Peer Reviewed
• [Journal Article] A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation (2011)
  • Author(s): A. Koizumi, K. Suzuki, M. Shiga, and M. Tachikawa
  • Journal Title: J. Chem. Phys. (communication) Volume: 134
  • Peer Reviewed
• [Journal Article] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H_2O)_4 cluster with path-integral molecular dynamics simulations (2011)
  • Author(s): S. Sugawara, T. Yoshikawa, T. Takayanagi, and M. Tachikawa
  • Journal Title: Chem. Phys. Lett. Volume: 501 Pages: 238-244
  • Peer Reviewed
• [Journal Article] Bound states of positron with nitrile species with configuration interaction multi-component molecular orbital approach (2011)
  • Author(s): M. Tachikawa, Y. Kita, and R. J. Buenker
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 13 Pages: 2701-2705
  • Peer Reviewed
• [Journal Article] Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics (2011)
  • Author(s): K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa, H. Nishihara, T. Kyotani, and U. Nagashima
  • Journal Title: J. Alloys and Compounds Volume: 509S
  • Peer Reviewed
• [Presentation] Path Integral Simulation for Hydrogen Bondes Systems: Protonic Quantum Nature (2013)
  • Author(s): Masanori Tachikawa
  • Organizer: Pure and Applied Chemistry International Conference 2013
  • Place of Presentation: The Tide Resort, Bangsaen Beachタイ(チョンブリー)(招待講演)
  • Year and Date: 2013-01-24
• [Presentation] Path Integral Simulation for Hydrogen Bondes Systems: Protonic Quantum Nature (2013)
  • Author(s): Masanori Tachikawa
  • Organizer: Pure and Applied Chemistry International Conference 2013
  • Place of Presentation: The Tide Resort, Bangsaen Beachタイ（チョンブリー）
  • Invited
• [Presentation] Multi Component Molecular Theory for Hydrogen Bonded Systems and Positronic Compounds (2012)
  • Author(s): Masanori Tachikawa
  • Organizer: The Sevenh General Meeting of ACCMS-VO
  • Place of Presentation: 東北大学(宮城県)
  • Year and Date: 2012-11-24
• [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds (2012)
  • Author(s): Masanori Tachikawa
  • Organizer: 10th Asian International Seminar on Atomic and Molecular Physics
  • Place of Presentation: 台湾(台北)
  • Year and Date: 2012-10-24
• [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds (2012)
  • Author(s): Masanori Tachikawa
  • Organizer: XVIIth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVII)
  • Place of Presentation: フィンランド(トゥルク)
  • Year and Date: 2012-08-23
• [Presentation] First-principles Calculations for Positron-attached Molecules (2012)
  • Author(s): Masanori Tachikawa
  • Organizer: The Sixth General Meeting of ACCMS-VO
  • Place of Presentation: Sendai, Japan
• [Presentation] Multi component molecular theory for hydrogen bonded systems and positronic compounds (2012)
  • Author(s): Masanori Tachikawa
  • Organizer: The 4th French-Japanese Workshop on Computational Methods in Chemistry
  • Place of Presentation: Fukuoka, Japan
• [Presentation] Bound states of positron with nitrile species with several multi-component molecular theories (2012)
  • Author(s): Masanori Tachikawa
  • Organizer: International Workshop on Positrons in Astrophysics
  • Place of Presentation: Murren, Switzerland
• [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds (2012)
  • Author(s): Masanori Tachikawa
  • Organizer: XVIIth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVII)
  • Place of Presentation: フィンランド（トゥルク）
  • Invited
• [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds (2012)
  • Author(s): Masanori Tachikawa
  • Organizer: 10th Asian International Seminar on Atomic and Molecular Physics
  • Place of Presentation: 台湾（台北）
  • Invited
• [Presentation] Multi Component Molecular Theory for Hydrogen Bonded Systems and Positronic Compounds (2012)
  • Author(s): Masanori Tachikawa
  • Organizer: The Sevenh General Meeting of ACCMS-VO
  • Place of Presentation: 東北大学（宮城県）
  • Invited
• [Presentation] Path integral simulation for hydrogen bonded systems: Protonic quantum nature and H/D isotope effect (2011)
  • Author(s): Masanori Tachikawa
  • Organizer: ISOTOPES2011
  • Place of Presentation: Provence-Alpes-Cote d'Azur, FRANCE
• [Presentation] Path Integral simulation for Hydrogen Bonded Systems: Protonic Quantum Nature and H/D Isotope Effect (2011)
  • Author(s): Masanori Tachikawa
  • Organizer: 14th Asian Chemical Congress
  • Place of Presentation: Bangkok, Thailand
• [Presentation] Multi component molecular theory for hydrogen bonded systems and positronic compounds (2011)
  • Author(s): Masanori Tachikawa
  • Organizer: 7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
  • Place of Presentation: Waseda, Tokyo
• [Presentation] Multi component molecular theory for hydrogen bonded systems and positronic compounds (2011)
  • Author(s): Masanori Tachikawa
  • Organizer: XVIth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI)
  • Place of Presentation: Kanazawa, Ishikawa
• [Book] 陽電子束縛化合物の第一原理計算 (2012)
  • Author(s): 立川仁典、北幸海
  • Publisher: 日本物理学会誌
• [Book] 新しい分子物理化学の確立-ポジトロニクス(陽電子技術)にむけて (2011)
  • Author(s): 立川仁典、北幸海
  • Publisher: 化学(最新のトピックス)
• [Remarks]
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/
• [Remarks] 横浜市立大学大学院生命ナノシステム科学研究科量子物理化学研究室
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/
• [Remarks]
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/