2003 Fiscal Year Annual Research Report

リアル系のシミュレーションとダイナミクス

Research Project

Project/Area Number	14002004
Research Institution	The University of Tokyo
Principal Investigator	平尾公彦東京大学, 大学院・工学系研究科, 教授 (70093169)
Co-Investigator(Kenkyū-buntansha)	中野晴之九州大学, 大学院・理学研究院, 教授 (90251363) 常田貴夫東京大学, 大学院・工学系研究科, 助手 (20312994) 中嶋隆人東京大学, 大学院・工学系研究科, 講師 (10312993)
Keywords	分子理論 / ab initio分子軌道法 / 多参照摂動論 / 相対論的分子理論効果 / 密度汎関数法 / UTChem
Research Abstract	本研究の目的は「次世代分子理論」を開発するとともにわが国で初めての本格的な分子理論計算のプログラム・パッケージ「UTChem」を開発し、リアル系のシミュレーションとダイナミクスに応用することにある。新しい分子理論の開発やアルゴリズム、ソフトウェアの開発をもとに、モデル系ではなくリアル系を対象とした数百から千原子系を扱える分子理論の構築とその実用化をめざしている。これまで、大規模分子にも適用できるab initio分子軌道理論として,多配置摂動論を開発してきたが、本年度はこの理論を更に発展させ、大規模系に適用できる方法論を開発してきた。具体的にはActive空間を飛躍的に拡大できるstring product space SCF法、および、それを基礎とした摂動論の開発、非直交Kohn-ShamDFT法、局在化軌道を利用した電子相関法LMP2法の開発である。大規模計算を目指した相対論的分子理論の開発では効率的な相対論的近似理論を開発し、相対論的近似理論のひとつであるDouglas-Kroll法を一般化し、多電子系を効率的にかつ高精度に取り扱える理論を開発した。またpseudospectral法を相対論的分子理論に適用することにより、従来の計算法に比べ高速な計算が可能となる理論を開発し、実際に重原子分子系に応用した。DFT法の開発では分子の電子励起を取り扱うために時間依存密度汎関数法(TDDFT)を開発した。長距離補正を施したLC法を開発し、これまで扱えなかったRydberg励起や電荷移動励起の記述に成功した。またvan der Waals力などの弱い相互作用の記述にも成功している。これらの成果は分子計算プログラム・パッケージUTChemに実装した。特にオブジェクト指向、インタラクティブ、多電子理論人工知能プログラムを利用したTenser Contraction Engine(TCE)を装填したことが本年度の大きな成果である。現在、一般の研究者に提供するため、公開用プログラムの整備、マニュアルの作成、入力インターフェイス/データの可視化プログラムの作成など、公開に向けて準備を行っている。3月末web上で公開予定である。

Research Products
(30 results)

All Other

All Publications (30 results)

[Publications] G.V.Milnikov, K.Yagi, T.Taketsugu, H.Nakamura, K.Hirao: "Simple and accurate method to evaluate tunneling splitting in polyat molecules"J.Chem.Phys. in press.. (2004)
[Publications] Josef Paulovic, Laura Gagliardi, John M.Dyke, Kimihiko Hirao: "The gas-phase chemiionization reaction between samarium and oxygen atoms : A theoretical study"J.Chem.Phys.. in press.. (2004)
[Publications] M.Abe, T.Yanai, T.Nakajima, Kimihiko Hirao: "A four-index transformation in Dirac's four-component relativistic theory"Chem.Phys.Lett.. in press.. (2004)
[Publications] Y.Tawada, T.Tsuneda, S.Yanagisawa, K.Hirao: "A long-range-corrected time-dependent density functional theory"J.Chem.Phys.. in press.. (2004)
[Publications] Y.Nakao, K.Hirao: "A local MP2 method with localized orbitals : A parallelized efficient electron correlation method."J.Chem.Phys.. in press.. (2004)
[Publications] J.Paulovic, F.Cimpoesu, M.Ferbinteanu, K.Hirao: "The Mechanism of Ferromagnetic Coupling in Copper(II)-Gadolinium(III) Complexes"J.Amer.Chem.Soc.. in press.. (2004)
[Publications] S.Hirata, W.A.de Jong, T.Yanai, T.Nakajima, K.Hirao: "Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions : Applications to diatomic and triatomic hydrides"J.Chem.Phys.. 120. 3297-3310 (2004)
[Publications] R.Deka, D.Ajitha, K.Hirao: "Adsorption of small molecules in zeolite : A local hard-soft acid-base approach"J.Phys.Chem.B. 107. 8574-8577 (2003)
[Publications] T.Yanai, H.Nakano, T.Nakajima, T.Tsuneda, S.Hirata, Y.Kawashima, Y.Nakao, M.Kamiya, H.Sekino, K.Hirao: "UTChem- A Program for ab initio Quantum Chemistry"Computational Science -ICCS 2003, Lecture Notes in Computer Science(Springer). 84-95 (2003)
[Publications] DjamaladdinG.Musaev, Kimihiko Hirao: "Reactivity of [1,2-benzisotellurazol-3(2H)-one] with Peroxynitrous Acid : Comparison with their Ebselen Analogues"J.Phys.Chem.A. 107. 9984-9990 (2003)
[Publications] Takahito Nakajima, Kimihiko Hirao: "Douglas-Kroll transformation to the relativistic many-electron Hamiltonian"J.Chem.Phys.. 119. 4105-4111 (2003)
[Publications] R.Lindh, J.W.Krogh, M.Schutz, Kimihiko Hirao: "Semi-direct parallel SCF : the load balancing problem in the I/O intensive SCF iterations"Theor.Chem.Acc. 110. 156-164 (2003)
[Publications] Y.Yokoyama, J.P.Finley, H.Nakano, K.Hirao: "Maximum radius of convergence perturbation theory : test calculations on Be, Ne, H_2 and HF"Theor.Chem.Acc.. 110. 185-189 (2003)
[Publications] K.Sorakubo, T.Yanai, K.Nakayama, M.Kamiya, H.Nakano, K.Hirao: "A non-orthogonal Kohn-Sham method using partially fixed molecular orbital"Theor.Chem.Acc. 110. 328-337 (2003)
[Publications] Yukiko.Sakimoto, Kimihiko Hirao, Djamaladdin G.Musaev: "Reactivity of Ebtellur Derivatives with the Peroxynitrite Anion : Comparison with their Ebselen Analogues"J.Phys.Chem.A. 107. 5631-5639 (2003)
[Publications] G.V.Mil'nikov, K.Yagi, T.Taketsugu, H.Nakamura, K.Hirao: "Tunneling Splitting in Polyatomic Molecules : Application to Malonaldeh"J.Chem.Phys.. 119. 10-13 (2003)
[Publications] J.Paulovic, T.Nakajima, K.Hirao, R.Lindh, P.A.Malmqvist: "Relativistic and correlated calculations on the ground and excited states of ThO"J.Chem.Phys. 119. 798-805 (2003)
[Publications] Takao Tsuneda, Muneaki Kamiya, Kimihiko Hirao: "Regional self-interaction correction of density functional theory"J.Comput.Chem. 24. 1592-1598 (2003)
[Publications] D.Ajitha, K.Hirao, S.Pal: "Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach"Collection of Czechoslovak Chemical Communications. 68. 47-60 (2003)
[Publications] H.Yui, T.Nakajima, K.Hirao, T.Sawada: "Enhancement of the stimulated Raman scattering derived from intermolecular interactions between aromatic moieties"J.Phys.Chem.A. 107. 968-973 (2003)
[Publications] Djamaladdin G.Musaev, Kihimiko Hirao: "The Differences and Similarities in the Reactivities of Peroxynitrite Anion and Peroxynitrous Acid with Ebselen. A Theoretical Study"J.Phys.Chem.A. 107. 1563-1573 (2003)
[Publications] D.G.Musaev, Y.V.Gelettii, G.L.Hill, K.Hirao: "Can Ebselen Derivatives Catalyze the Isomerization of Peroxynitrite to Nitrate?"J.Amer.Chem.Soc. 125. 3877-3888 (2003)
[Publications] Ramesh Ch.Deka, Kimihiko Hirao: "Lewis acidity and basicity of alkaline earth-exchanged zeolites : a hard-soft acid-base approach"Bulletin of the Catalysis Society of India. in press. (2004)
[Publications] Henryk A.Witek, Haruyuki Nakano, Kimihiko Hirao: "Multireference perturbation theory with optimized partitioning. I.Theoretical and computational aspects"J.Chem.Phycs. 118. 8197-8206 (2003)
[Publications] H.A.Witek, H.Nakano, K.Hirao: "Multireference perturbation theory with optimized partitioning. II.Applications to molecular systems"J.Comput.Chem.. 24. 1390-1400 (2003)
[Publications] Dmitri G.Fedorov, Takahito Nakajima, Kimihiko Hirao: "An ab initio study of excited states of U and UF"J.Chem.Phys.. 118. 4970-4975 (2003)
[Publications] K.Yagi, C.Oyanagi, T.Taketsugu, K.Hirao: "Ab initio potential energy surface for vibrational state of H_2CO"J.Chem.Phycs.. 118. 1653-1660 (2003)
[Publications] Shinji Ikeda, Takahito Nakajima, Kimihiko Hirao: "A Theoretical Study of Transition Metal Hydroxides : CuOH, AgOH, and AuOH"Mol.Phys.(Yoshimine Memorial Issue). 101. 105-110 (2003)
[Publications] F.Cimpoesu, K.Hirao, N Stanica, V.Chihaia: "The Spin Hamiltonian Effective Approach to the Vibronic Effects. Selected Cases"Adv.Quantum Chem. 44. 274-288 (2003)
[Publications] T.Yanai, T.Nakajima, Y.Ishikawa, K.Hirao: "Recent Progress in Relativistic Electronic Structure Theory""Recent advances in relativistic molecular theory", Recent Advances in Computational Chemistry, Vol.6, ed by K.Hirao and Y.Ishikawa. in press.. (2004)

2003 Fiscal Year Annual Research Report

リアル系のシミュレーションとダイナミクス

Principal Investigator

平尾 公彦 東京大学, 大学院・工学系研究科, 教授 (70093169)

Research Products

[Publications] G.V.Milnikov, K.Yagi, T.Taketsugu, H.Nakamura, K.Hirao: "Simple and accurate method to evaluate tunneling splitting in polyat molecules"J.Chem.Phys. in press.. (2004)

[Publications] Josef Paulovic, Laura Gagliardi, John M.Dyke, Kimihiko Hirao: "The gas-phase chemiionization reaction between samarium and oxygen atoms : A theoretical study"J.Chem.Phys.. in press.. (2004)

[Publications] M.Abe, T.Yanai, T.Nakajima, Kimihiko Hirao: "A four-index transformation in Dirac's four-component relativistic theory"Chem.Phys.Lett.. in press.. (2004)

[Publications] Y.Tawada, T.Tsuneda, S.Yanagisawa, K.Hirao: "A long-range-corrected time-dependent density functional theory"J.Chem.Phys.. in press.. (2004)

[Publications] Y.Nakao, K.Hirao: "A local MP2 method with localized orbitals : A parallelized efficient electron correlation method."J.Chem.Phys.. in press.. (2004)

[Publications] J.Paulovic, F.Cimpoesu, M.Ferbinteanu, K.Hirao: "The Mechanism of Ferromagnetic Coupling in Copper(II)-Gadolinium(III) Complexes"J.Amer.Chem.Soc.. in press.. (2004)

[Publications] S.Hirata, W.A.de Jong, T.Yanai, T.Nakajima, K.Hirao: "Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions : Applications to diatomic and triatomic hydrides"J.Chem.Phys.. 120. 3297-3310 (2004)

[Publications] R.Deka, D.Ajitha, K.Hirao: "Adsorption of small molecules in zeolite : A local hard-soft acid-base approach"J.Phys.Chem.B. 107. 8574-8577 (2003)

[Publications] T.Yanai, H.Nakano, T.Nakajima, T.Tsuneda, S.Hirata, Y.Kawashima, Y.Nakao, M.Kamiya, H.Sekino, K.Hirao: "UTChem- A Program for ab initio Quantum Chemistry"Computational Science -ICCS 2003, Lecture Notes in Computer Science(Springer). 84-95 (2003)

[Publications] DjamaladdinG.Musaev, Kimihiko Hirao: "Reactivity of [1,2-benzisotellurazol-3(2H)-one] with Peroxynitrous Acid : Comparison with their Ebselen Analogues"J.Phys.Chem.A. 107. 9984-9990 (2003)

[Publications] Takahito Nakajima, Kimihiko Hirao: "Douglas-Kroll transformation to the relativistic many-electron Hamiltonian"J.Chem.Phys.. 119. 4105-4111 (2003)

[Publications] R.Lindh, J.W.Krogh, M.Schutz, Kimihiko Hirao: "Semi-direct parallel SCF : the load balancing problem in the I/O intensive SCF iterations"Theor.Chem.Acc. 110. 156-164 (2003)

[Publications] Y.Yokoyama, J.P.Finley, H.Nakano, K.Hirao: "Maximum radius of convergence perturbation theory : test calculations on Be, Ne, H_2 and HF"Theor.Chem.Acc.. 110. 185-189 (2003)

[Publications] K.Sorakubo, T.Yanai, K.Nakayama, M.Kamiya, H.Nakano, K.Hirao: "A non-orthogonal Kohn-Sham method using partially fixed molecular orbital"Theor.Chem.Acc. 110. 328-337 (2003)

[Publications] Yukiko.Sakimoto, Kimihiko Hirao, Djamaladdin G.Musaev: "Reactivity of Ebtellur Derivatives with the Peroxynitrite Anion : Comparison with their Ebselen Analogues"J.Phys.Chem.A. 107. 5631-5639 (2003)

[Publications] G.V.Mil'nikov, K.Yagi, T.Taketsugu, H.Nakamura, K.Hirao: "Tunneling Splitting in Polyatomic Molecules : Application to Malonaldeh"J.Chem.Phys.. 119. 10-13 (2003)

[Publications] J.Paulovic, T.Nakajima, K.Hirao, R.Lindh, P.A.Malmqvist: "Relativistic and correlated calculations on the ground and excited states of ThO"J.Chem.Phys. 119. 798-805 (2003)

[Publications] Takao Tsuneda, Muneaki Kamiya, Kimihiko Hirao: "Regional self-interaction correction of density functional theory"J.Comput.Chem. 24. 1592-1598 (2003)

[Publications] D.Ajitha, K.Hirao, S.Pal: "Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach"Collection of Czechoslovak Chemical Communications. 68. 47-60 (2003)

[Publications] H.Yui, T.Nakajima, K.Hirao, T.Sawada: "Enhancement of the stimulated Raman scattering derived from intermolecular interactions between aromatic moieties"J.Phys.Chem.A. 107. 968-973 (2003)

[Publications] Djamaladdin G.Musaev, Kihimiko Hirao: "The Differences and Similarities in the Reactivities of Peroxynitrite Anion and Peroxynitrous Acid with Ebselen. A Theoretical Study"J.Phys.Chem.A. 107. 1563-1573 (2003)

[Publications] D.G.Musaev, Y.V.Gelettii, G.L.Hill, K.Hirao: "Can Ebselen Derivatives Catalyze the Isomerization of Peroxynitrite to Nitrate?"J.Amer.Chem.Soc. 125. 3877-3888 (2003)

[Publications] Ramesh Ch.Deka, Kimihiko Hirao: "Lewis acidity and basicity of alkaline earth-exchanged zeolites : a hard-soft acid-base approach"Bulletin of the Catalysis Society of India. in press. (2004)

[Publications] Henryk A.Witek, Haruyuki Nakano, Kimihiko Hirao: "Multireference perturbation theory with optimized partitioning. I.Theoretical and computational aspects"J.Chem.Phycs. 118. 8197-8206 (2003)

[Publications] H.A.Witek, H.Nakano, K.Hirao: "Multireference perturbation theory with optimized partitioning. II.Applications to molecular systems"J.Comput.Chem.. 24. 1390-1400 (2003)

[Publications] Dmitri G.Fedorov, Takahito Nakajima, Kimihiko Hirao: "An ab initio study of excited states of U and UF"J.Chem.Phys.. 118. 4970-4975 (2003)

[Publications] K.Yagi, C.Oyanagi, T.Taketsugu, K.Hirao: "Ab initio potential energy surface for vibrational state of H_2CO"J.Chem.Phycs.. 118. 1653-1660 (2003)

[Publications] Shinji Ikeda, Takahito Nakajima, Kimihiko Hirao: "A Theoretical Study of Transition Metal Hydroxides : CuOH, AgOH, and AuOH"Mol.Phys.(Yoshimine Memorial Issue). 101. 105-110 (2003)

[Publications] F.Cimpoesu, K.Hirao, N Stanica, V.Chihaia: "The Spin Hamiltonian Effective Approach to the Vibronic Effects. Selected Cases"Adv.Quantum Chem. 44. 274-288 (2003)

[Publications] T.Yanai, T.Nakajima, Y.Ishikawa, K.Hirao: "Recent Progress in Relativistic Electronic Structure Theory""Recent advances in relativistic molecular theory", Recent Advances in Computational Chemistry, Vol.6, ed by K.Hirao and Y.Ishikawa. in press.. (2004)

平尾公彦東京大学, 大学院・工学系研究科, 教授 (70093169)