报告题目 | Multistate Density Functional Theory and Applications |
报告人 | 高加力 教授 |
报告人单位 | 深圳湾实验室 & 明尼苏达大学 |
报告时间 | 2023年9月21日 (星期四) 下午16:00 |
报告地点 | 环资楼一楼学术报告厅 |
主办单位 | 精准智能化学重点实验室 |
报告摘要 | In this talk, I will introxuce the method and applications of multistate density functional theory(MSDFT), which extends the Hohenberg-Kohn theorems for the ground state to any number of N-lowesteigenstates of the Schrodinger equation. lt was proved that the Hamiltonian is a matrix functional of themultistate density Dir), consisting of state densities and transition densities. Then, we construct a multistateinteracting system to optimize the multistate density by minimizing the subspace energy to yield the energiesand densities of the N eigenstales. Imporlantly, a finite number of delerminants, i.e., a minimal active space(MAS), is sufficient to exactly represent D(r) for the N-dimensional subspace. I will present the method olMSDFT and its applications to excited-state processes in photosynthesis and in photoreceptor protcins, alongwith cxamples of local valence and charge transfer excitation and core-levelexcitation of open-shell anccloscd-shell molecules. The method has bcen implemented in the Obics software (http:/gbicsinfol) at Shenzhen Bay Laboratory. |
报告人简介 | 高加力教授，计算化学和计算生物学家，国际量子分子科学研究院院士，研究领域涵盖酶催化反应动力学机制的精确量子力学研究、蛋白质-膜相互作用、生物大分子相互作用和动力学建模.并致力于发展适用于材料、溶液及生物大分子模拟的全量子力场，在多个领域做出了许多开拓性的成就，特别是他参与发展的量子力学和分子力学组合方法，为 2013 年诺贝尔化学奖做出了重要贡献。高加力救授曾获得阿尔伯特霍夫曼百年奖、世界理论化学家协会狄拉克奖章、美国化学会奖等多个重要奖项。高加力教授已在Science、 Chem.Rev.、Acc.Chem.Res.等国际著名刊物上发表文章近 300+篇。引用次数累计 47151，h-index 为90+。 |
