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

• Project Area: Materials Design through Computics: Complex Correlation and Non-equilibrium Dynamics
• Project/Area Number: 25104721
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• 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
• Project Status: Completed (Fiscal Year 2014)
• Budget Amount: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000); Fiscal Year 2014: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000); Fiscal Year 2013: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
• 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 Issue: 20 Pages: 4933-4938
  • 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 Issue: 3
  • 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 Issue: 5
  • DOI: 10.1063/1.4907197
  • 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 Issue: 10-12 Pages: 832-839
  • 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 Issue: 18
  • 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 Issue: 1 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 Issue: 9 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 Issue: 1 Pages: 012053-012053
  • DOI: 10.1088/1742-6596/488/1/012053
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Molecular Dynamics Simulations of Self-Assembled Nanocubes in Methanol (2014)
  • Author(s): T. Mashiko, K. Yamada, S. Hiraoka, U. Nagashima, and M. Tachikawa
  • Journal Title: Molecular Simulation Volume: - Issue: 10-12 Pages: 845-849
  • DOI: 10.1080/08927022.2014.940523
  • Peer Reviewed / Open Access
• [Journal Article] Theoretical prediction of the binding of a positron to a formaldehyde molecule using a first-principles calculation (2014)
  • Author(s): Yurika Yamada, Yukiumi Kita, and Masanori Tachikawa
  • Journal Title: Phys. Rev. A Volume: 89, 062711 Issue: 6 Pages: 5-5
  • DOI: 10.1103/physreva.89.062711
  • Peer Reviewed
• [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 Issue: 8 Pages: 231-239
  • DOI: 10.1140/epjd/e2014-40708-4
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Electron-nucleus correlation functional for multi-component density functional theory (2014)
  • Author(s): T. Udagawa, T. Tsuneda, and M. Tachikawa
  • Journal Title: Phys. Rev. A Volume: 89 Issue: 5
  • 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 Issue: 16
  • DOI: 10.1063/1.4872006
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Accurate Prediction of Hyperfine Coupling Constant in Muoniated and Hydrogenated Ethyl Radicals: Ab Initio Path Integral Simulation Study with Density Functional Theory Method (2014)
  • Author(s): K. Yamada, Y. Kawashima, M. Tachikawa
  • Journal Title: J. Chem. Theory. Comput. Volume: 10 Issue: 5 Pages: 2005-2015
  • DOI: 10.1021/ct500027z
  • Peer Reviewed
• [Journal Article] Theoretical investigation of the binding of a positron to vibrational excited states of hydrogen cyanide molecule (2014)
  • Author(s): Yukiumi Kita and Masanori Tachikawa
  • Journal Title: Euro. Phys. J. D Volume: 68, 116 Issue: 5 Pages: 7-7
  • DOI: 10.1140/epjd/e2014-40799-9
  • Peer Reviewed
• [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): Yurika Yamada, Yukiumi Kita, Masanori Tachikawa, Mike D. Towler, and Richard J. Needs
  • Journal Title: Euro. Phys. J. D Volume: 68 Issue: 3 Pages: 6-6
  • DOI: 10.1140/epjd/e2014-40734-2
  • Peer Reviewed
• [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 Issue: 17 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 (2014)
  • Author(s): Y. Kawashima, M. Tachikawa
  • Journal Title: J. Chem. Theory Comp. Volume: 10 Issue: 1 Pages: 153-163
  • DOI: 10.1021/ct4007986
  • Peer Reviewed
• [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 Issue: 4 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
• [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 (2014)
  • Author(s): Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
  • Journal Title: J. Theoret. Appl. Phys. Volume: xx
  • Peer Reviewed
• [Journal Article] Quantum chemical investigation of the Doppler broadening of positron annihilation radiation spectra in polymers (2014)
  • Author(s): K. Koyanagi, Y. Kita, K. Sato, Y. Kobayashi, and M. Tachikawa
  • Journal Title: Chin. J. Phys. Volume: xx
  • Peer Reviewed
• [Journal Article] Theoretical study of substituent effect on the electronic excited states of chromophore in cyan fluorescent proteins (2014)
  • Author(s): M. Takahashi, J. Koseki, Y. Kita, Y. Kawashima, and M. Tachikawa
  • Journal Title: Chin. J. Phys. Volume: xx
  • Peer Reviewed
• [Journal Article] Muon-electron hyperfine coupling constants of muoniated ethyl radical: a path integral simulations with semi-empirical molecular orbital study (2014)
  • Author(s): K. Yamada, Y. Kawashima, and M. Tachikawa
  • Journal Title: Chin. J. Phys. Volume: xx
  • Peer Reviewed
• [Journal Article] Molecular dynamics and principal components analysis for a self-assembled nanocube in aqueous solution (2014)
  • Author(s): T. Mashiko, K. Yamada, T. Kojima, S. Hiraoka, U. Nagashima, and M. Tachikawa
  • Journal Title: Chem. Lett. Volume: xx
  • 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] 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. Volume: 419 Pages: 84-86
  • 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: 419 Pages: 44-49
  • Peer Reviewed
• [Journal Article] Theoretical analysis of phase transition temperature of hydrogen-bonded dielectric materials induced by H/D isotope effect (2013)
  • Author(s): T. Ishimoto and M. Tachikawa
  • Journal Title: Progress in Theoretical Chemistry and Physics Volume: B27 Pages: 303-329
  • 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: 419 Pages: 229-236
  • 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. Volume: 571 Pages: 23-27
  • 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: J. Chem. Phys. Volume: 138
  • 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 Volume: 18 Pages: 5209-5220
  • Peer Reviewed
• [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 Volume: 117 Pages: 5205-5210
  • Peer Reviewed
• [Journal Article] "Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of base pairs (2013)
  • Author(s): M. Daido, Y. Kawashima, and M. Tachikawa
  • Journal Title: J. Comput. Chem. Volume: 34 Pages: 2403-2411
  • Peer Reviewed
• [Journal Article] Binding of a Positron to Nucleic Base Molecules and Their Pairs (2013)
  • Author(s): K. Koyanagi, Y. Kita, Y. Shigeta, and M. Tachikawa
  • Journal Title: ChemPhysChem (Communication) Volume: 14 Pages: 3458-3462
  • Peer Reviewed
• [Journal Article] Positron-attachment to nonpolar or small dipole CXY (X, Y = O, S, and Se) molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach (2013)
  • Author(s): K. Koyanagi, Y. Takeda, T. Oyamada, Y. Kita, and M. Tachikawa
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 15 Pages: 16208-16213
  • Peer Reviewed
• [Journal Article] Nuclear quantum effect on protonated Lysine with asymmetric low barrier hydrogen bond: ab initio path integral molecular dynamics study (2013)
  • Author(s): Y. Ogata, M. Daido, Y. Kawashima, and M. Tachikawa
  • Journal Title: RSC Advances Volume: 3 Pages: 25252-25257
  • Peer Reviewed
• [Journal Article] Geometric isotope effects on small chloride ion water clusters with path integral molecular dynamics simulations (2013)
  • Author(s): Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
  • Journal Title: Chem. Phys. Volume: 426 Pages: 38-47
  • Peer Reviewed
• [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
• [Presentation] PATH INTEGRAL MOLECULAR DYNAMICS SIMULATION: PROTONIC QUANTUM NATURE AND ITS ISOTOPE EFFECT (2013)
  • Author(s): Masanori Tachikawa
  • Organizer: ISOTOPES2013
  • Place of Presentation: Sopot, Poland
  • Invited
• [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds (2013)
  • Author(s): Masanori Tachikawa
  • Organizer: 6th Asia-Pacific Conference of Theoretical and Computational Chemsitry (APCTCC6)
  • Place of Presentation: Gyeongju, Korea
  • Invited
• [Presentation] First-principles calculation for positron binding to molecules (2013)
  • Author(s): Masanori Tachikawa
  • Organizer: POSMOL2013 (XVII Int. Workshop on Low-Energy Positron and Positronium Physics & XVIII Int. Symposium on Electron-Molecule Collisions and Swarms)
  • Place of Presentation: Kanazawa, Japan
  • Invited
• [Presentation] First-principles calculation for positron binding to molecules (2013)
  • Author(s): Masanori Tachikawa
  • Organizer: ICPEAC2013 (XXVIII International Conference on Photonic, Electronic and Atomic Collisions)
  • Place of Presentation: Lanzhou, China
  • Invited
• [Presentation] Multi-component molecular methods for hydrogen bonded systems and positronic compounds (2013)
  • Author(s): Masanori Tachikawa
  • Organizer: ISTCP-VIII (The VIIIth Congress of the International Society of Theoretical Chemical Physics)
  • Place of Presentation: Budapest, Hungary
  • Invited
• [Presentation] エキゾチック分子系にむけた量子多成分系分子理論の開発 (2013)
  • Author(s): 立川仁典
  • Organizer: 化学反応経路探索のニューフロンティア２０１３
  • Place of Presentation: 京都
  • Invited
• [Presentation] 水素系の量子化学 －量子多成分系分子理論の開発－ (2013)
  • Author(s): 立川仁典
  • Organizer: 日本コンピュータ化学会2013年秋季年会
  • Place of Presentation: 伊都
• [Presentation] 植物の生合成代謝経路や光防御機構の解明のための量子化学計算アプローチ (2013)
  • Author(s): 立川仁典
  • Organizer: The Chem-Bio Informatics Society 2013
  • Place of Presentation: Funabori, Japan
  • Invited
• [Presentation] First-principles calculation for positron binding to molecules (2013)
  • Author(s): Masanori Tachikawa
  • Organizer: 5th JCS International Symposium on Theoretical Chemistry
  • Place of Presentation: Nara, Japan
  • Invited
• [Remarks] 横浜市立大学 立川研究室
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/
• [Remarks] 横浜市立大学量子物理化学研究室
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/