报告题目：多态密度泛函理论及应用

报 告 人：深圳湾实验室系统与物理生物化学研究所高加力教授

报告时间：2023年5月31日(星期三)下午3:30

报告地点：前卫北区科技楼三楼讲学厅314 室

报告摘要：

DFT is currently the most widely used quantum chemistry method, for which Walter Kohn was awarded the 1998 Nobel Prize in Chemistry. However, it is a theory only for one state. I will introduce the density functional theory of excited states, extending Hohenberg-Kohn theorems for the ground state to any number of N-lowest eigenstates. We proved a one-to-one relationship between the Hamiltonian and the multistate matrix density D(r), In other words, the Hamiltonian is a matrix functiona of D(r). Furthermore, variational minimization of the trace of the Hamiltonian yields the exact energies and densities of all N eigenstates. Importantly, a minimum active space (MAS) consisting of no more than N² determinants is sufficient to represent D(r). I will present the method of multistate density functional theory (MSDFT), its implementation in the Qbics program, and its applications to energy decomposition analysis of excited states and an energy dissipation process in photosynthesis.

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。高加力教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+。

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