非直交分子軌道法
キーワード:理論化学, 量子化学, 非直交分子軌道
2008.06.
渡邉 祥弘(わたなべ よしひろ) | データ更新日:2024.04.19 |
主な研究テーマ
相対論効果と電子相関を同時に考慮した高精度な分子軌道計算
キーワード:理論化学, 量子化学, 相対論的量子力学, 配置間相互作用
1996.04.
キーワード:理論化学, 量子化学, 相対論的量子力学, 配置間相互作用
1996.04.
研究業績
主要原著論文
1. | Kodai Kanemaru, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano, Solvent effects in four‐component relativistic electronic structure theory based on the reference interaction‐site model, Journal of Computational Chemistry, 10.1002/jcc.27009, 44, 1, 5-14, 2023.01. |
2. | Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano, Relativistic two-electron repulsion operator formulas for the Douglas–Kroll method, Chemical Physics Letters, 10.1016/j.cplett.2020.138158, 762, 138158, 2020.11, [URL]. |
3. | Yoshihiro WATANABE, Osamu Matsuoka, Nonorthogonal molecular orbital method: Single-determinant theory, Journal of Chemical Physics, 140/20, 204111/1-8, 2014.05. |
4. | H. Tatewaki and Y. Watanabe, Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions, Chemical Physics, 389, 58-63, 2011.11. |
5. | Y. Watanabe, H. Tatewaki, Correlation energies for He isoelectronic sequence with Z = 2-116 from four-component relativistic configuration interactions, Journal of Chemical Physics, 10.1063/1.1998867, 123, 7, 123/7, 074322, 2005.08. |
6. | H. Tatewaki, Y. Watanabe, Gaussian-type function set without prolapse 1H through 83Bi for the Dirac-Fock-Roothaan equation, Journal of Chemical Physics, 10.1063/1.1779213, 121, 10, 4528-4533, 121/10, 4528-4533, 2004.09. |
7. | H. Tatewaki, Y. Watanabe, Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation, Journal of Computational Chemistry, 10.1002/jcc.10330, 24, 15, 1823-1828, 24/15, 1823-1828, 2003.11. |
8. | Y. Watanabe, O. Matsuoka, Segmented contractions of Gaussian basis sets for relativistic molecular calculations, Bulletin of the Chemical Society of Japan, 68/7, 1915-1919, 1995.07. |
9. | S. Yamamoto, H. Tatewaki, Y. Watanabe, Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation (II): 80Hg through 103Lr, Journal of Chemical Physics, 125/5, 054106, 2006.08. |
10. | H. Tatewaki, S. Yamamoto, H. Moriyama, and Y. Watanabe, Electron affinity of lead: An ab initio four-component relativistic study, Chemical Physics Letters, 470, 158-161, 2009.03. |
11. | Y. Watanabe, H. Nakano, H. Tatewaki, Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence II: point nuclear charge model, Journal of Chemical Physics, 132/12, 124105/1-7, 2010.03. |
12. | R. Ebisuzaki, Y. Watanabe, and H. Nakano, Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions, Chemical Physics Letters, 442, 164-169, 2007.04. |
13. | Y. Watanabe, H. Tatewaki, T. Koga, O. Matsuoka, Relativistic Gaussian Basis Sets for Molecular Calculations: Fully Optimized Single-Family Exponent Basis Sets for H - Hg, Journal of Computational Chemistry, 27/1, 48-52, 2006.01. |
14. | M. Miyajima, Y. Watanabe, H. Nakano, Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions, Journal of Chemical Physics, 124/4, 044101, 2006.01. |
15. | Y. Watanabe, H. Nakano, H. Tatewaki, Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence, Journal of Chemical Physics, 126/17, 174105, 2007.01. |
16. | Y. Watanabe, O. Matsuoka, Dirac-Fock-Roothaan calculations using a relativistic reduced frozen-core approximation, Journal of Chemical Physics, 10.1063/1.477480, 109, 19, 8182-8187, 109/19, 8182-8187, 1998.11. |
17. | Y. Watanabe, O. Matsuoka, Four-component relativistic configuration-interaction calculation using the reduced frozen-core approximation, Journal of Chemical Physics, 10.1063/1.1476694, 116, 22, 9585-9590, 116/22, 9585-9590, 2002.06. |
主要総説, 論評, 解説, 書評, 報告書等
1. | 鈴木 聡, 戎崎 遼, 渡邉 祥弘, 中野 晴之, 相対論的多参照摂動論とその混合近似二次形式, Journal of Computer Chemisry, Japan, 2014.03. |
学会活動
学会大会・会議・シンポジウム等における役割
2018.09.10~2018.09.13, 分子科学討論会, 実行委員.
2014.11.12~2014.11.14, 第37回溶液化学シンポジウム, 実行委員.
2013.05.15~2013.05.17, 理論化学討論会, 実行委員.
2008.09.24~2008.09.27, 分子科学討論会, 実行委員.
研究資金
科学研究費補助金の採択状況(文部科学省、日本学術振興会)
2012年度~2014年度, 基盤研究(C), 代表, 相対論多参照理論による多重縮退系電子状態の解明.
2003年度~2005年度, 基盤研究(B), 分担, 大規模分子系の精密電子状態理論の開発とインターフェース系への応用.
本データベースの内容を無断転載することを禁止します。
九大関連コンテンツ
QIR 九州大学学術情報リポジトリ システム情報科学研究院
理学部・理学研究院
- Target-Cell-Specific Left–Right Asymmetry of NMDA Receptor Content in Schaffer Collateral ...
- ノックアウトマウスーその特性と応用-(1) : NMDA受容体 ...
- 分子レベルでみた右脳と左脳の違い
- Right Isomerism of the Brain in Inversus Viscerum Mutant Mice
- Left−Right Asymmetry Defect in the Hippocampal Circuitry Impairs Spatial Learning and Working ...