Real-Time TDDFT Using Noncollinear Functionals.

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2024-11-27 DOI:10.1021/acs.jctc.4c01218

Hao Li, Zhichen Pu, Yi Qin Gao, Yunlong Xiao

引用次数: 0

Abstract

Recently, we proposed a method to generalize collinear functionals to noncollinear functionals, called multicollinear approach, which has been applied in density functional theory (DFT) and linear-response time-dependent DFT (TDDFT) for the ground state and excited states calculations, respectively. In this work, we demonstrate the application of this method in real-time TDDFT by simulating electronic absorption spectra, Rabi resonance, and precession of a two-magnetic center system. Thanks to the nonvanishing local exchange-correlation torque provided by multicollinear functionals, research into the torques in the evolution of magnetization vector is carried out, which is useful for the exploration on spin dynamics.

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使用非共线性函数的实时 TDDFT。

最近，我们提出了一种将共线性函数泛化为非共线性函数的方法，称为多共线性方法，该方法已分别应用于密度泛函理论（DFT）和线性响应时变 DFT（TDDFT）的基态和激发态计算。在这项工作中，我们通过模拟双磁心系统的电子吸收光谱、拉比共振和前驱，证明了这种方法在实时 TDDFT 中的应用。由于多线性函数提供了非消失的局部交换相关力矩，我们对磁化矢量演化过程中的力矩进行了研究，这对探索自旋动力学非常有用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.