Open AccessAnalysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations
Author(s) -
Junjie Yang,
Zheng Pei,
Jingheng Deng,
Yuezhi Mao,
Qin Wu,
Zhibo Yang,
Bin Wang,
Christine M. Aikens,
WanZhen Liang,
Yihan Shao
Publication year - 2020
Publication title -
physical chemistry chemical physics/pccp. physical chemistry chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.053
H-Index - 239
eISSN - 1463-9084
pISSN - 1463-9076
DOI - 10.1039/d0cp04206d
Subject(s) - time dependent density functional theory , density functional theory , molecular dynamics , statistical physics , energy (signal processing) , physics , cluster (spacecraft) , energy flow , computational physics , molecular physics , chemistry , biological system , quantum mechanics , computer science , programming language , biology
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.