Time-dependent density-functional theory method in the electron nuclear dynamics framework

Ajith Perera S.; McLaurin P.M.; Grimes T.V.; Morales J.A.

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Time-dependent density-functional theory method in the electron nuclear dynamics framework

机译：电子核动力学框架中的时变密度泛函理论方法

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A time-dependent density-functional theory (DFT) dynamics method in the electron nuclear dynamics (END) framework is presented. This time-dependent variational method treats simultaneously the nuclei and electrons of a system without utilizing predetermined potential energy surfaces. Like the simplest-level END, this method adopts a classical-mechanics description for the nuclei and a Thouless single-determinantal representation for the electrons. However, the electronic description is now expressed in a Kohn-Sham DFT form that provides electron correlation effects absent in the simplest-level END. Current implementation of this method employs the adiabatic approximation in the exchange-correlation action and potential. Simulations of molecular vibrations and proton-molecule reactions attest to the accuracy of the present method.

机译：提出了一种在电子核动力学（END）框架下的时变密度泛函理论（DFT）动力学方法。这种与时间有关的变分方法可以同时处理系统的原子核和电子，而无需利用预定的势能面。像最简单的END一样，该方法对原子核采用经典力学描述，对电子采用Thouless单行列式表示。但是，电子描述现在以Kohn-Sham DFT形式表示，该形式提供了最简单的END中不存在的电子相关效应。该方法的当前实现方式在交换相关作用和势能中采用了绝热近似。分子振动和质子-分子反应的模拟证明了本方法的准确性。

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《Chemical Physics Letters》 |2010年第3期|共8页
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Ajith Perera S.; McLaurin P.M.; Grimes T.V.; Morales J.A.;
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1. Time-dependent density-functional theory method in the electron nuclear dynamics framework [J] . Ajith Perera S., McLaurin P.M., Grimes T.V., Chemical Physics Letters . 2010,第1a3期

机译：电子核动力学框架中的时变密度泛函理论方法
2. Time-dependent density-functional theory for real-time electronic dynamics on material surfaces [J] . Rulin Wang, Dong Hou, Xiao Zheng Physical review . 2013,第20期

机译：基于时间的密度泛函理论，用于材料表面上的实时电子动力学
3. Controlling the Dynamics of Many-Electron Systems from First Principles: A Combination of Op_Timal Control and Time-Dependent Density-Functional Theory [J] . A. Castro, J. Werschnik, E. K. U. Gross Physical review letters . 2012,第15期

机译：从第一原理控制多电子系统的动力学：最优控制与时变密度泛函理论的结合
4. Electron Dynamics Simulation with Time-Dependent Density Functional Theory on Large Scale Symmetric Mode Xeon Phi Cluster [C] . Yuta Hirokawa, Taisuke Boku, Shunsuke A. Sato, IEEE International Parallel and Distributed Processing Symposium Workshops and PhD Forum . 2016

机译：大规模对称模式Xeon Phi团簇上基于时变密度泛函理论的电子动力学模拟
5. Time-Dependent Approaches and Their Utility: Dynamical Formulations of Two-Dimensional Electronic Spectroscopy Signals and Electronic Structure Theory [D] . Kiessling, Alexis J. 2020

机译：时间依赖的方法及其效用：二维电子光谱信号的动态配方和电子结构理论
6. Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space [O] . Johannes Flick, Michael Ruggenthaler, Heiko Appel, 2015

机译：量子电动力学密度泛函理论的Kohn-Sham方法：真实空间中与时间有关的精确有效电位
7. SCHRODINGER FLUID-DYNAMICS OF MANY-ELECTRON SYSTEMS IN A TIME-DEPENDENT DENSITY-FUNCTIONAL FRAMEWORK [O] . DEB BM, GHOSH SK 1982

机译：时间依赖密度函数框架的许多电子系统的薛定ER流体动力学

Time-dependent density-functional theory method in the electron nuclear dynamics framework

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