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Ab initio description of double and charge transfer excitations: from solvable models to complex systems

双激发和电荷转移激发的从头计算：从可解模型到复杂系统

基本信息

批准号：
192610994
负责人：
Dr. Nicole Helbig
金额：
--
依托单位：
PGI-1 / IAS-1: Quanten-Theorie der Materialien
依托单位国家：
德国
项目类别：
Independent Junior Research Groups
财政年份：
2011
资助国家：
德国
起止时间：
2010-12-31 至 2017-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/192610994?language=en
关键词：
Ab initio description double charge

项目摘要

In the endeavor for an ab initio understanding of the electronic structures of complex physical systems, double and charge transfer excitations are both receiving increasing attention due to their possible technological relevance. The former are involved in many ultra-fast processes which are now experimentally accessible while the latter are believed to be essential in explaining complex processes involved in photosynthesis. The challenges to describe double and charge-transfer excitations within a density-functional framework are related since both require a functional which is non-local in space and time. Especially the non-locality in time, i.e. a frequency dependence, is missing from currently available functionals.Within this project we will develop a frequency-dependent density functional which will enable us to describe both double and charge-transfer excitations. Moreover, as an alternative approach we will employ reduced density-matrix functional theory, which has proven to be capable of solving many long-standing problems in density-functional theory. We will provide a stringent derivation of a time dependent version of reduced density-matrix functional theory and derive a functional of the density matrix appropriate for the description of charge-transfer and double excitations. The properties of all functionals will be derived from exact calculations for one and two-dimensional model systems where the interacting Schrödinger equation can be solved without approximations for a small number of particles.

在对复杂物理系统的电子结构进行从头算理解的奋进中，双重激发和电荷转移激发由于其可能的技术相关性而受到越来越多的关注。前者参与了许多超快过程，现在可以通过实验获得，而后者被认为是解释光合作用中复杂过程的关键。在密度泛函框架内描述双重和电荷转移激发的挑战是相关的，因为两者都需要在空间和时间上非局部的泛函。特别是时间上的非局域性，即频率依赖性，是目前可用的functionals.Within这个项目中，我们将开发一个频率依赖的密度泛函，这将使我们能够描述双重和电荷转移激发。此外，作为一种替代方法，我们将采用约化密度矩阵泛函理论，这已被证明是能够解决许多长期存在的问题，密度泛函理论。我们将提供一个严格的推导的时间依赖版本的减少密度矩阵泛函理论，并推导出一个功能的密度矩阵适当的电荷转移和双激发的描述。所有泛函的性质将来自于一维和二维模型系统的精确计算，其中相互作用的薛定谔方程可以在没有近似的情况下求解少量粒子。