Accurately predictive quantum chemistry based on the exact Schroedinger equation and comprehensive chemical principles

基于精确的薛定谔方程和综合化学原理的准确预测量子化学

• 批准号: 16H02257
• 负责人: Nakatsuji Hiroshi
• 金额: $ 29.12万
• 依托单位: Quantum Chemistry Research Institute
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (A)
• 财政年份: 2016
• 资助国家: 日本
• 起止时间: 2016-04-01 至 2019-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-16H02257/
• 关键词: シュレーディンガー方程式; 化学の支配原理; 正確な解法; 予言的量子化学の構築; 化学産業への波及; 生物学への波及; 自由完員関数理論; Free-Complement Theory; Chemical Formula Theory; 新しい原子・分子の電子構造理論; 両理論の融合による革新的量子化学理論の誕生; 量子化学; 化学の支配方程式; Chemistry Formula Theory; 正確な一般解法; 予言的量子化学の建設

项目成果

Solving the Schroedinger equations of organic and inorganic molecules by the K computer

用 K 计算机求解有机和无机分子的薛定谔方程

• 发表时间: 2017
• 期刊: HPCI Research Report
• 作者: Hiroshi Nakatsuji;Hiroyuki Nakashima;Yusaku I. Kurokawa;and Tomoo Miyahara
• 通讯作者: and Tomoo Miyahara

Formulation of Free-Complement Valence Bond Method for Solving the Schroedinger Equation of Atoms and Molecules

求解原子分子薛定谔方程的自由补价键法的制定

• 发表时间: 2016
• 作者: Yuhei Umeda;Norimasa Ozaki;Toshimori Sekine;Bruno Albertazzi;Alessandra Benuzzi-Mounaix;Riccardo Bolis;Marco Guaruaglini;Kento Katagiri;Ryosuke Kodama;Michel Koeing;Kohei Miyanishi;Shintaro Morioka;Toyohito Nishikawa;Shugo Ohi;Alessandra Rav;Hiroshi Nakatsuji
• 通讯作者: Hiroshi Nakatsuji

Solving the Schroedinger equation of hydrogen molecule with the free complement-local Schroedinger equation method: Potential energy curves of the ground and singly excited singlet and triplet states, Σ, Π, Δ, and Φ

用自由补局域薛定谔方程法求解氢分子的薛定谔方程：基态和单激发单重态和三重态的势能曲线Σ、Π、Δ和Φ

• DOI: 10.1063/1.5060659
• 发表时间: 2018
• 期刊: The Journal of Chemical Physics
• 作者: Hiroyuki Nakashima;Hiroshi Nakatsuji
• 通讯作者: Hiroshi Nakatsuji

Solving the Schroedinger Equation of Hydrogen Molecule with the Free-Complement Variational Theory: Essentially Exact Potential Curves and Vibrational Levels of the Ground and Excited States of Σ symmetry

用自由补变分理论求解氢分子薛定谔方程：Σ对称基态和激发态的本质精确势能曲线和振动能级

• DOI: 10.1039/c8cp05949g
• 发表时间: 2019
• 期刊: Physical Chemistry Chemical Physics
• 影响因子: 3.3
• 作者: Yusaku I. Kurokawa;Hiroyuki Nakashima;and Hiroshi Nakatsuji
• 通讯作者: and Hiroshi Nakatsuji

Recent Developments of the Free Complement (FC) Theory

游离补体（FC）理论的最新进展

• 发表时间: 2018
• 作者: 中辻 博;中嶋 浩之;黒川 悠索;Hiroshi Nakatsuji
• 通讯作者: Hiroshi Nakatsuji