基于多组态密度泛函理论的电子激发态方法的发展
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- 英文论文题名：Excited States from Multi-State Density Functional Theory
- 论文作者：曲泽星 ; 高加力
- 英文论文作者：Zexing Qu ; Jiali Gao ; Institute of Theoretical Chemistry ; Jilin University ; Department of Chemistry ; Digital Technology Center and Supercomputing Institute ; University of Minnesota
- 年：2016
- 作者机构：吉林大学理论化学研究所;Department of Chemistry, Digital Technology Center and Supercomputing Institute, University of Minnesota;
- 论文关键词：多组态密度泛函理论 ; 激发态 ; 跃迁密度
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：中文
- 分类号：O641.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：280k
- 原文格式：D
- 会议级别：全国
摘要
近年来,密度泛函理论(DFT)在分子结构的计算和固体性质的预测等领域都取得了广泛的应用。然而由于现有大多数密度泛函理论都是基于Kohn-Shan方程,因此在原则上仅适用于闭壳层分子或基态电子结构的计算。但实际的化学问题往往涉及激发态或开壳层电子结构的计算,特别是涉及多参考性质的体系的研究,现有的密度泛函方法往往难以开展,因此发展一种适用于激发态电子结构计算的密度泛函方法十分重要。本文中我们将介绍一种新近发展的基于多组态相互作用的密度泛函理论,该方法克服了传统密度泛函理论单参考的弊端,能够同时构建基态以及激发态的密度矩阵,从而获得准确的激发态电子结构。作为应用我们将以几个典型分子为例,阐述该方法的有效性。
Density functional theory(DFT) has long been the mainstay of electronic structure calculations in molecular science and solid-state physics.However, it's usually used for calculating ground-state properties, because it replaces the interacting many-electron problem with an effective single-particle problem that is also called Kohn-Shan formalism.While for excited states, especially for some cases with multi-references characters, the well-defined Kohn-Shan formalism will break down.Therefore, the development of a density functional theory for excited states is very important.In this paper we will introduce a newly developed multi-state density functional theory(MSDFT) method.This method can overcome the single-reference defects of Kohn-Shan formalism and construct the ground state and excited state density simultaneously.Thus, it could give an accurate result for excited state.As an application, we will calculate several typical molecules to illustrate the validity of this method.
Density functional theory(DFT) has long been the mainstay of electronic structure calculations in molecular science and solid-state physics.However, it's usually used for calculating ground-state properties, because it replaces the interacting many-electron problem with an effective single-particle problem that is also called Kohn-Shan formalism.While for excited states, especially for some cases with multi-references characters, the well-defined Kohn-Shan formalism will break down.Therefore, the development of a density functional theory for excited states is very important.In this paper we will introduce a newly developed multi-state density functional theory(MSDFT) method.This method can overcome the single-reference defects of Kohn-Shan formalism and construct the ground state and excited state density simultaneously.Thus, it could give an accurate result for excited state.As an application, we will calculate several typical molecules to illustrate the validity of this method.
引文
[1]Cembran,A.;Song,L.;Mo,Y.;Gao,J J.Chem.Theory,Chomput..2009,5:2702-2716
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