Propagation of Initially Excited States in Time-Dependent Density Functional Theory
Propagation of Initially Excited States in Time-Dependent Density Functional Theory
复制标题
时变密度泛函理论中初始激发态的传播
DOI：
10.1103/physreva.85.052510
复制
发表时间：
2012
期刊：
影响因子：
--
通讯作者：
N. Maitra
中科院分区：
文献类型：
--
作者：
P. Elliott;N. Maitra
含时密度泛函理论的许多最新应用开始于初始激发态，并使用交换关联势的绝热近似来传播它。然而，这将激发态密度插入基态近似。通过研究一系列的模型计算，我们强调的相关性的初始状态的依赖性的确切的功能时，从激发态开始，并探讨固有的错误，忽略这种依赖性的绝热近似。
Many recent applications of time-dependent density functional theory begin in an initially excited state, and propagate it using an adiabatic approximation for the exchange-correlation potential. This however inserts the excited-state density into a ground-state approximation. By studying a series of model calculations, we highlight the relevance of initial-state dependence of the exact functional when starting in an excited state, and explore the errors inherent in the adiabatic approximation that neglect this dependence.