超高精度・超並列計算を可能とする数値積分に特化した新しい量子化学の構築

2012 年度 研究成果報告書

• 研究課題/領域番号: 23655019
• 研究種目: 挑戦的萌芽研究
• 配分区分: 基金
• 研究分野: 物理化学
• 研究機関: 横浜市立大学
• 研究代表者: 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)
• 研究期間 (年度): 2011 – 2012
• キーワード: 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

研究概要

これまで申請者は、水素原子核の量子揺らぎや陽電子系にも適用可能な量子多成分系分子理論を開発してきた。本研究課題では、数値積分に特化した計算手法の構築に挑戦し、特に以下2点に示すような、(1)高精度計算手法の開発と、(2)並列計算の実装という研究項目を設定し、具体的に陽電子化合物や分子振動解析の精密計算を実施した。

研究成果

• [雑誌論文] Ab initio path integral simulations for the fluoride ion-water clusters: Competitive nuclear quantum effect between F--water and water-water hydrogen bonds (2013)
  • 著者名/発表者名: Y. Kawashima, K. Suzuki, and M. Tachikawa
  • 雑誌名: J. Phys. Chem. A
  • 査読あり
• [雑誌論文] Muon-electron hyperfine coupling constants of muoniated ethyl radical: a path integral simulations with semi-empirical molecular orbital study (2013)
  • 著者名/発表者名: K. Yamada, Y. Kawashima, and M. Tachikawa
  • 雑誌名: Chin. J. Phys.
  • 査読あり
• [雑誌論文] Theoretical study of substituent effect on the electronic excited states of chromophore in cyan fluorescent proteins (2013)
  • 著者名/発表者名: M. Takahashi, J. Koseki, Y. Kita, Y. Kawashima, and M. Tachikawa
  • 雑誌名: Chin. J. Phys.
  • 査読あり
• [雑誌論文] Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method (2013)
  • 著者名/発表者名: T. Udagawa, T. Ishimoto, and M. Tachikawa
  • 雑誌名: Molecules
  • 査読あり
• [雑誌論文] Temperature dependence on the structure of Zundel cation and its isotopomers (2013)
  • 著者名/発表者名: K. Suzuki ,M. Tachikawa, and M. Shiga
  • 雑誌名: Temperature dependence on the structure of Zundel cation and its isotopomers
  • 査読あり
• [雑誌論文] Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: An ab initio path integral molecular dynamics study (2013)
  • 著者名/発表者名: Y. Kawashima and M. Tachikawa
  • 雑誌名: Chem. Phys. Lett.
  • 査読あり
• [雑誌論文] Quantum chemical investigation of the Doppler broadening of positron annihilation radiation spectra in polymers (2013)
  • 著者名/発表者名: K. Koyanagi, Y. Kita, K. Sato, Y. Kobayashi, and M. Tachikawa
  • 雑誌名: Chin. J. Phys.
  • 査読あり
• [雑誌論文] Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl^<->(H_2O)_1-4 (2013)
  • 著者名/発表者名: Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
  • 雑誌名: Chem. Phys.
  • 査読あり
• [雑誌論文] Theoretical analysis of phase transition temperature of hydrogen-bonded dielectric materials induced by H/D isotope effec (2013)
  • 著者名/発表者名: T. Ishimoto and M. Tachikawa
  • 雑誌名: Progress in Theoretical Chemistry and Physics
  • 査読あり
• [雑誌論文] Quantum fluctuation and vibrational dynamics of aqueous Cu^ and Ag^ clusters (2013)
  • 著者名/発表者名: A. Koizumi, M. Tachikawa, and M. Shiga
  • 雑誌名: Chem. Phys.
  • 査読あり
• [雑誌論文] 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)
  • 著者名/発表者名: Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan
  • 雑誌名: J. Theoret. Appl. Phys.
  • 査読あり
• [雑誌論文] Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with muti-component density functional theory (2013)
  • 著者名/発表者名: Y. Kita, H. Kamikubo, M. Kataoka, and M. Tachikawa
  • 雑誌名: Chem. Phys.
  • 査読あり
• [雑誌論文] Gold-standard coupled-cluster study of the ground-state chromium dimer cation (2013)
  • 著者名/発表者名: Y. Yamada, K. Hongo, K. Egashira, Y. Kita, U. Nagashima, and M. Tachikawa
  • 雑誌名: Chem. Phys. Lett. 巻: 555 ページ: 84-86
  • 査読あり
• [雑誌論文] Theoretical Study on the Phase Transition and the H/D Isotope Effect of Squaric Acid (2012)
  • 著者名/発表者名: T. Ishimoto and M. Tachikawa
  • 雑誌名: Ferroics and Multiferroics (Periodical of Solid State Phenomena) 巻: 189 ページ: 169-177
  • 査読あり
• [雑誌論文] 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)
  • 著者名/発表者名: T. Ishimoto and M. Tachikawa
  • 雑誌名: Ferroelectrics 巻: 43 ページ: 170-179
  • 査読あり
• [雑誌論文] Ab initio path integral molecular dynamics simulations of F_2H^<-> and F_2H_3^ (2012)
  • 著者名/発表者名: K. Suzuki,H. Ishibashi, K. Yagi, M. Shiga, and M. Tachikawa
  • 雑誌名: Progress in Theoretical Chemistry and Physics 巻: B26 ページ: 207-216
  • 査読あり
• [雑誌論文] Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations (2012)
  • 著者名/発表者名: J. Koseki, Y. Kita, S. Hiraoka, U. Nagashima, and M. Tachikawa
  • 雑誌名: Int. J. Quant. Chem. 巻: 113 ページ: 397-400
  • 査読あり
• [雑誌論文] Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi- component molecular orbital study for vibrational excited states (2012)
  • 著者名/発表者名: K. Koyanagi, Y. Kita, and M. Tachikawa
  • 雑誌名: Int. J. Quant. Chem. 巻: 113 ページ: 382-385
  • 査読あり
• [雑誌論文] Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules (2012)
  • 著者名/発表者名: M. Hatakeyama, T. Mashiko, H. Hazama, K. Awazu, and M. Tachikawa
  • 雑誌名: Int. J. Quant. Chem. 巻: 113 ページ: 125-129
  • 査読あり
• [雑誌論文] Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches (2012)
  • 著者名/発表者名: M. Tachikawa, Y. Kita, and R. J. Buenker
  • 雑誌名: New J. Phys. 巻: 14 ページ: 035004(10)
  • 査読あり
• [雑誌論文] Systematic theoretical investigation of positron-binding to amino acid molecules with ab initio multi-component molecular orbital approach (2012)
  • 著者名/発表者名: K. Koyanagi, Y. Kita, and M. Tachikawa
  • 雑誌名: Eur. Phys. J. D 巻: 66 ページ: 121 (7)
  • 査読あり
• [雑誌論文] Quantum tautomerization in porphycene and its isotopomers: Path-integral molecular dynamics simulations (2012)
  • 著者名/発表者名: T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, and M. Tachikawa
  • 雑誌名: Chem. Phys. 巻: 394 ページ: 46-51
  • 査読あり
• [雑誌論文] 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)
  • 著者名/発表者名: N. Shimizu, T. Ishimoto, and M. Tachikawa
  • 雑誌名: Theor. Chem. Acc. 巻: 130 ページ: 679-685
  • 査読あり
• [雑誌論文] Role of CH-pi interaction energy in self-assembled gear-shaped amphiphile molecules: Correlated ab initio molecular orbital and density functional theory study (2011)
  • 著者名/発表者名: J. Koseki, Y. Kita, S. Hiraoka, U. Nagashima, and M. Tachikawa
  • 雑誌名: Theor. Chem. Acc. 巻: 130 ページ: 1055-1059
  • 査読あり
• [雑誌論文] Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters: A Perspective from Semiempirical Path Integral Simulations (2011)
  • 著者名/発表者名: S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Shiga, and M. Tachikawa
  • 雑誌名: J. Phys. Chem. A 巻: 115 ページ: 11486 - 11494
  • 査読あり
• [雑誌論文] Isotope effect of proton and deuteron adsorption site on Zeolite-Templated carbon using path integral molecular dynamics (2011)
  • 著者名/発表者名: K. Suzuki, M. Tachikawa, H. Ogawa, S. Ittisanronnachai, H. Nishihara, T. Kyotani, and U. Nagashima
  • 雑誌名: Theor. Chem. Acc. 巻: 130 ページ: 1039-1042
  • 査読あり
• [雑誌論文] Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair (2011)
  • 著者名/発表者名: M. Daido, A. Koizumi, M. Shiga, and M. Tachikawa
  • 雑誌名: Theor. Chem. Acc. 巻: 130 ページ: 385-391
  • 査読あり
• [雑誌論文] Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides (2011)
  • 著者名/発表者名: Y. Kita, R. Maezono, M. Tachikawa, M. Towler, and R. J. Needs
  • 雑誌名: J. Chem. Phys. 巻: 135 ページ: 054108 (5)
  • 査読あり
• [雑誌論文] Ab initio path integral simulation of AgOH(H_2O) (2011)
  • 著者名/発表者名: A. Koizumi, K. Suzuki, M. Shiga, and M. Tachikawa
  • 雑誌名: nt. J. Quant. Chem. 巻: 112 ページ: 136-139
  • 査読あり
• [雑誌論文] Theoretical study of the reversible photoconversion mechanism in Dronpa (2011)
  • 著者名/発表者名: J. Koseki, Y. Kita, U. Nagashima, and M. Tachikawa
  • 雑誌名: Procedia Comput. Sci. 巻: 4 ページ: 251-260
  • 査読あり
• [雑誌論文] Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation (2011)
  • 著者名/発表者名: J. Koseki, Y. Kita, and M. Tachikawa
  • 雑誌名: Chem. Lett. 巻: 40 ページ: 476-477
  • 査読あり
• [雑誌論文] 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)
  • 著者名/発表者名: M. Hatakeyama and M. Tachikawa
  • 雑誌名: 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 - 巻: 46 ページ: 376-382
  • 査読あり
• [雑誌論文] Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential (2011)
  • 著者名/発表者名: K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa , H. Nishihara, T. Kyotani, and U. Nagashima
  • 雑誌名: Comp. Theor. Chem. 巻: 975 ページ: 128-133
  • 査読あり
• [雑誌論文] Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters (2011)
  • 著者名/発表者名: M. Sugimoto, M. Shiga, and M. Tachikawa
  • 雑誌名: Comp. Theor. Chem. 巻: 975 ページ: 31-37
  • 査読あり
• [雑誌論文] Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory (2011)
  • 著者名/発表者名: Y. Kita and M. Tachikawa
  • 雑誌名: Comp. Theor. Chem. 巻: 975 ページ: 9-12
  • 査読あり
• [雑誌論文] A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation (2011)
  • 著者名/発表者名: A. Koizumi, K. Suzuki, M. Shiga, and M. Tachikawa
  • 雑誌名: J. Chem. Phys. (communication) 巻: 134 ページ: 031101 (3)
  • 査読あり
• [雑誌論文] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H_2O)_4 cluster with path-integral molecular dynamics simulations (2011)
  • 著者名/発表者名: S. Sugawara, T. Yoshikawa, T. Takayanagi, and M. Tachikawa
  • 雑誌名: Chem. Phys. Lett. 巻: 501 ページ: 238-244
  • 査読あり
• [雑誌論文] Bound states of positron with nitrile species with configuration interaction multi-component molecular orbital approach (2011)
  • 著者名/発表者名: M. Tachikawa, Y. Kita, and R. J. Buenker
  • 雑誌名: Phys. Chem. Chem. Phys. 巻: 13 ページ: 2701-2705
  • 査読あり
• [雑誌論文] Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics (2011)
  • 著者名/発表者名: K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa, H. Nishihara, T. Kyotani, and U. Nagashima
  • 雑誌名: J. Alloys and Compounds 巻: 509S ページ: S868-S871
  • 査読あり
• [学会発表] Path Integral Simulation for Hydrogen Bondes Systems: Protonic Quantum Nature (2013)
  • 著者名/発表者名: Masanori Tachikawa
  • 学会等名: Pure and Applied Chemistry International Conference 2013
  • 発表場所: The Tide Resort, Bangsaen Beachタイ(チョンブリー)(招待講演)
  • 年月日: 2013-01-24
• [学会発表] Bound states of positron with nitrile species with several multi-component molecular theories (2012)
  • 著者名/発表者名: Masanori Tachikawa
  • 学会等名: International Workshop on Positrons in Astrophysics
  • 発表場所: Murren, Switzerland
  • 年月日: 20120320-23
• [学会発表] Multi component molecular theory for hydrogen bonded systems and positronic compounds (2012)
  • 著者名/発表者名: Masanori Tachikawa
  • 学会等名: The 4th French-Japanese Workshop on Computational Methods in Chemistry
  • 発表場所: Fukuoka, Japan
  • 年月日: 20120305-06
• [学会発表] First-principles Calculations for Positron-attached Molecules (2012)
  • 著者名/発表者名: Masanori Tachikawa
  • 学会等名: The Sixth General Meeting of ACCMS-VO
  • 発表場所: Sendai, Japan
  • 年月日: 20120210-12
• [学会発表] Multi Component Molecular Theory for Hydrogen Bonded Systems and Positronic Compounds (2012)
  • 著者名/発表者名: Masanori Tachikawa
  • 学会等名: The Sevenh General Meeting of ACCMS-VO
  • 発表場所: 東北大学(宮城県)
  • 年月日: 2012-11-24
• [学会発表] Multi-component molecular methods for hydrogen bonded systems and positronic compounds (2012)
  • 著者名/発表者名: Masanori Tachikawa
  • 学会等名: 10th Asian International Seminar on Atomic and Molecular Physics
  • 発表場所: 台湾(台北)
  • 年月日: 2012-10-24
• [学会発表] Multi-component molecular methods for hydrogen bonded systems and positronic compounds (2012)
  • 著者名/発表者名: Masanori Tachikawa
  • 学会等名: XVIIth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVII)
  • 発表場所: フィンランド(トゥルク)
  • 年月日: 2012-08-23
• [学会発表] Multi component molecular theory for hydrogen bonded systems and positronic compounds (2011)
  • 著者名/発表者名: Masanori Tachikawa
  • 学会等名: XVIth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI)
  • 発表場所: Kanazawa, Ishikawa
  • 年月日: 20110911-17
• [学会発表] Path Integral simulation for Hydrogen Bonded Systems: Protonic Quantum Nature and H/D Isotope Effect (2011)
  • 著者名/発表者名: Masanori Tachikawa
  • 学会等名: 14th Asian Chemical Congress
  • 発表場所: Bangkok, Thailand
  • 年月日: 20110905-08
• [学会発表] Multi component molecular theory for hydrogen bonded systems and positronic compounds (2011)
  • 著者名/発表者名: Masanori Tachikawa
  • 学会等名: 7th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
  • 発表場所: Waseda, Tokyo
  • 年月日: 20110902-08
• [学会発表] Path integral simulation for hydrogen bonded systems: Protonic quantum nature and H/D isotope effect (2011)
  • 著者名/発表者名: Masanori Tachikawa
  • 学会等名: ISOTOPES2011
  • 発表場所: Provence-Alpes-Cote d'Azur, FRANCE
  • 年月日: 20110620-24
• [図書] 陽電子束縛化合物の第一原理計算 (2012)
  • 著者名/発表者名: 立川仁典、北幸海
  • 総ページ数: 33-36
  • 出版者: 日本物理学会誌
• [図書] 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)
  • 著者名/発表者名: 立川仁典、北幸海
  • 総ページ数: 68-69
  • 出版者: 化学(最新のトピックス)
• [備考]
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/