物質デザインへの展開のための量子多成分系分子理論の高度化

2014 Fiscal Year Annual Research Report

• Project Area: Materials Design through Computics: Complex Correlation and Non-equilibrium Dynamics
• Project/Area Number: 25104721
• Research Institution: Yokohama City University
• Principal Investigator: 立川 仁典 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): 2013-04-01 – 2015-03-31
• Keywords: 量子多成分系分子理論 / プロトン / ミューオン / 炭素材料への水素吸着 / 生体分子クラスター / 陽電子化合物

Outline of Annual Research Achievements

これまで我々は、従来の第一原理計算だけでは直接取込むことのできない、水素原子核やミューオン、陽電子の量子揺らぎも含めた量子多成分系分子理論を展開してきた。具体的には、分子軌道(MO)法や、量子モンテカルロ(QMC)法、さらには密度汎関数(DFT)法に基づく手法と、経路積分法に基づいた、量子多成分系分子理論手法である。その中でも本年度は、主に以下の項目を実施した。
１．量子多成分系分子理論の高度化：(1A)大規模系への拡張ため、経路積分法にDFTB法をより効率的に実装し、計算コストを抑えた。(1C)並列化への実装を行い、具体的に東工大TSUBAMEおよび九州大学計算機センターで計算を実施した。
２．物質デザインへの展開：(2A)ミューオンの量子効果も含めた精密計算を実現し、エチレン分子にミューオンが吸着した化合物の構造やμSRにおける超微細結合定数を定量的に求めることに成功した。(2B)低障壁水素結合たんぱく質のモデル化合物に関する計算を実施し、核の量子効果の重要性を提唱した。(2C)炭素材料への水素吸着・吸蔵機構の解析として、ゼオライト鋳型炭素への水素吸着計算を実施した。

Research Progress Status

26年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

26年度が最終年度であるため、記入しない。

Research Products

• [Journal Article] Performance Test of Multicomponent Quantum Mechanical Calculation with Polarizable Continuum Model for Proton Chemical Shift (2015)
  • Author(s): Y. Kanematsu and M. Tachikawa
  • Journal Title: J. Phys. Chem. A Volume: なし
  • DOI: 10.1021/jp512877a
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Why does deuterium substitution lead to the contraction of X...Pi distance? Origin of the reverse Ubbelohde effect in XH...Pi interaction (2015)
  • Author(s): T. Udagawa and M. Tachikawa
  • Journal Title: Theor. Chem. Acc. Volume: なし
  • DOI: 10.1007/s00214-015-1633-7
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Ferromagnetic spin coupling in the chromium dimer cation: Measurements by photodissociation spectroscopy combined with coupled-cluster calculations (2015)
  • Author(s): K. Egashira, Y. Yamada, Y. Kita, and M. Tachikawa,
  • Journal Title: J. Chem. Phys. Volume: 142 Pages: 054309 (4ps)
  • DOI: 10.1063/1.4907197
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Molecular dynamics simulations of self-assembled nanocubes in methanol (2015)
  • Author(s): T. Mashiko, K. Yamada, S. Hiraoka, U. Nagashima, and M. Tachikawa
  • Journal Title: Mol. Sim. Volume: なし
  • DOI: 10.1080/08927022.2014.940523
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Quantum simulation for muoniated and deuterated methyl radicals in implicit water solvent: combined ab initio path integral molecular dynamics and the polarizable continuum model simulation study (2015)
  • Author(s): K. Yamada, Y. Kawashima, and M. Tachikawa
  • Journal Title: Mol. Sim. Volume: なし
  • DOI: 10.1080/08927022.2014.938070
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme (2014)
  • Author(s): Y. Kanematsu and M. Tachikawa
  • Journal Title: J. Chem. Phys Volume: 141 Pages: 185101 (8ps)
  • DOI: 10.1063/1.4900987
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Is the structure of hydroxide dihydrate OH-(H2O)2? : An ab initio path integral molecular dynamics study (2014)
  • Author(s): Y. Ogata, Y. Kawashima, K. Takahashi, and M. Tachikawa
  • Journal Title: Theor. Chem. Acc. Volume: 134 Pages: 1587-1582
  • DOI: 10.1007/s00214-014-1587-1
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer (2014)
  • Author(s): N. Kungwana, Y. Ogata, S. Hannongbua, and M. Tachikawa
  • Journal Title: Theor. Chem. Acc. Volume: 133 Pages: 1553-1562
  • DOI: 10.1007/s00214-014-1553-y
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] H/D isotope effect on structures, binding energies, and basis set superposition errors in F-(H2O)n (n = 1-3) clusters (2014)
  • Author(s): T. Udagawa, T. Ishimoto, and M. Tachikawa
  • Journal Title: Chem. Phys. Volume: 441 Pages: 101-108
  • DOI: 10.1016/j.chemphys.2014.07.014
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Positron-attachment to acetonitrile, acetaldehyde, and acetone molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach (2014)
  • Author(s): M. Tachikawa
  • Journal Title: J. Phys.: Conf. Ser. Volume: 488 Pages: 012053 (7ps)
  • DOI: 10.1088/1742-6596/488/1/012053
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Theoretical prediction of the binding of a positron to a formaldehyde molecule using a first-principles calculation (2014)
  • Author(s): Y. Yamada, Y. Kita, and M. Tachikawa
  • Journal Title: Phys. Rev. A Volume: 89 Pages: 062711 (5ps)
  • DOI: 10.1103/PhysRevA.89.062711
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Multi-component molecular orbital study on positron attachment to alkali-metal hydride molecules: nature of chemical bonding and dissociation limits of [LiH; e+] (2014)
  • Author(s): T. Oyamada and M. Tachikawa
  • Journal Title: Eur. Phys. J. D Volume: 68 Pages: 231-239
  • DOI: 10.1140/epjd/e2014-40708-4
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Electron-nucleus correlation functional for multicomponent density-functional theory (2014)
  • Author(s): T. Udagawa, T. Tsuneda, and M. Tachikawa
  • Journal Title: Phys. Rev. A Volume: 89 Pages: 052519 (5ps)
  • DOI: 10.1103/PhysRevA.89.052519
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift (2014)
  • Author(s): Y. Kanematsu and M. Tachikawa
  • Journal Title: J. Chem. Phys. Volume: 140 Pages: 164111 (7ps)
  • DOI: 10.1063/1.4872006
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Accurate prediction of hyperfine coupling constants in muoniated and hydrogenated ethyl radicals: ab initio path integral simulation study with density functional theory method (2014)
  • Author(s): K. Yamada, Y. Kawashima, and M. Tachikawa
  • Journal Title: J. Chem. Theor. Comput. Volume: 10 Pages: 2005-2015
  • DOI: 10.1021/ct500027z
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Theoretical investigation of the binding of a positron to vibrational excited states of hydrogen cyanide molecule (2014)
  • Author(s): Y. Kita and M. Tachikawa
  • Journal Title: Eur. Phys. J. D Volume: 68 Pages: 116-122
  • DOI: 10.1140/epjd/e2014-40799-9
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Quantum Monte Carlo and high-level ab initio molecular orbital investigation of dissociation channels of the positronic alkali-metal hydrides, [XH;e+] (X = Li, Na, and K) (2014)
  • Author(s): Y. Yamada, Y. Kita, M. Tachikawa, M. Towler, and R. J. Needs
  • Journal Title: Eur. Phys. J. D Volume: 68 Pages: 63-68
  • DOI: 10.1140/epjd/e2014-40734-2
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Theoretical investigation of a positron binding to an aspartame molecule using the ab initio multicomponent molecular orbital approach (2014)
  • Author(s): Y. Oba and M. Tachikawa
  • Journal Title: Int. J. Quant. Chem. Volume: 114 Pages: 1146-1149
  • DOI: 10.1002/qua.24641
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] An Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-plane Ring Deformation of Hydrogen Maleate Anion (2014)
  • Author(s): Y. Kawashima and M. Tachikawa
  • Journal Title: J. Chem. Theor. Comput. Volume: 10 Pages: 153-163
  • DOI: 10.1021/ct4007986
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Why is N...Be distance of NH3H+...DBeH shorter than that of NH3D+...HBeH? Paradoxical geometrical isotope effects for partially isotope-substituted dihydrogen-bonded isotopomers (2014)
  • Author(s): T. Udagawa and M. Tachikawa
  • Journal Title: J. Comput. Chem. (Communication) Volume: 35 Pages: 271-274
  • DOI: 10.1002/jcc.23505
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Muon-Electron Hyperfine Coupling Constants of Muoniated Ethyl Radical: a Path Integral Simulation Study with Semiempirical Molecular Orbital Method (2014)
  • Author(s): K. Yamada, Y. Kawashima, and M. Tachikawa
  • Journal Title: Chin. J. Phys. Volume: 52 Pages: 126-137
  • Peer Reviewed / Acknowledgement Compliant
• [Presentation] Positron-attachment to small molecules : Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach (2015)
  • Author(s): Masanori Tachikawa
  • Organizer: The International Conference of Computational Methods in Sciences and Engineering 2015 (ICCMSE 2015)
  • Place of Presentation: Athens, Greece, Metropolitan
  • Year and Date: 2015-03-20 – 2015-03-23
  • Invited
• [Presentation] First-principles calculation for positron binding to molecules (2014)
  • Author(s): Masanori Tachikawa
  • Organizer: XIXth Quantum Systems in Chemistry, Physics and Biology (QSCP2014)
  • Place of Presentation: Tamsui, Taipei, Taiwan
  • Year and Date: 2014-11-11 – 2014-11-17
  • Invited
• [Presentation] First-principles calculation for positron binding to molecules (2014)
  • Author(s): Masanori Tachikawa
  • Organizer: 10th Congress of the World Association of Theoretical and Computational Chemists (WATOC2014)
  • Place of Presentation: Santiago, Chile
  • Year and Date: 2014-10-07 – 2014-10-11
• [Presentation] First-principles calculation for positron binding to molecules (2014)
  • Author(s): Masanori Tachikawa
  • Organizer: 9th Congress on Electronic Structure: Principles and Applications. ESPA 2014
  • Place of Presentation: Badajoz,Spain
  • Year and Date: 2014-07-02 – 2014-07-04
  • Invited
• [Presentation] Multi-component molecular theory for hydrogen-bonded systems and positronic compounds (2014)
  • Author(s): Masanori Tachikawa
  • Organizer: 5th French-Japanese Workshop on Computational Methods in Chemistry
  • Place of Presentation: Strasbourg, France
  • Year and Date: 2014-06-30 – 2014-07-01
  • Invited
• [Remarks] 横浜市立大学 立川研究室
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/