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Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

preprint
submitted on 23.08.2020 and posted on 24.08.2020 by junjie yang, Zheng Pei, Jingheng Deng, Qin Wu, Yuezhi Mao, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao
In this work, we report a scheme to evaluate and analysis of 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 energy of each molecular fragment (such as Ag4 and N2) can be readily computed by partitioning Kohn-Sham energy densities using Becke or fragment-based Hirshfeld (FBH) scheme. A strong orientation-dependence is observed for theenergy 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.

History

Email Address of Submitting Author

yihan.shao@ou.edu

Institution

University of Oklahoma

Country

United States

ORCID For Submitting Author

0000-0001-9337-341X

Declaration of Conflict of Interest

None

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