能量密度的分析与可视化。I. 来自实时含时密度泛函理论模拟的见解。
Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations.
作者信息
Yang Junjie, Pei Zheng, Deng Jingheng, Mao Yuezhi, Wu Qin, Yang Zhibo, Wang Bin, Aikens Christine M, Liang Wanzhen, Shao Yihan
机构信息
Department of Chemistry and Biochemistry, University of Oklahoma, 101 Stephenson Pkwy, Norman, OK 73019, USA.
出版信息
Phys Chem Chem Phys. 2020 Dec 7;22(46):26838-26851. doi: 10.1039/d0cp04206d.
In this article, we report a scheme to analyze and visualize the energy density fluctuations during the real-time time-dependent density functional theory (RT-TDDFT) simulations. Using Ag4-N2 complexes as examples, it is shown that the grid-based Kohn-Sham energy density can be computed at each time step using a procedure from Nakai and coworkers. Then the instantaneous energy of each molecular fragment (such as Ag4 and N2) can be obtained by partitioning the Kohn-Sham energy densities using Becke or fragment-based Hirshfeld (FBH) scheme. A strong orientation-dependence is observed for the energy flow between the Ag4 cluster and a nearby N2 molecule in the RT-TDDFT simulations. Future applications of such an energy density analysis in electron dynamics simulations are discussed.
在本文中，我们报告了一种在实时含时密度泛函理论（RT-TDDFT）模拟过程中分析和可视化能量密度波动的方案。以Ag4-N2络合物为例，结果表明，基于网格的Kohn-Sham能量密度可在每个时间步使用中井及其同事提出的方法进行计算。然后，通过使用Becke方法或基于片段的Hirshfeld（FBH）方案对Kohn-Sham能量密度进行划分，可以得到每个分子片段（如Ag4和N2）的瞬时能量。在RT-TDDFT模拟中，观察到Ag4簇与附近N2分子之间的能量流动具有很强的取向依赖性。本文还讨论了这种能量密度分析在电子动力学模拟中的未来应用。
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