Working Paper
Authors
- junjie yang ,
- Zheng Pei ,
- Jingheng Deng ,
- Qin Wu ,
- Yuezhi Mao ,
- Zhibo Yang ,
- bin wang ,
- Christine M. Aikens ,
- Wanzhen Liang ,
- Yihan Shao
University of Oklahoma
Abstract
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.
discussed.
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