ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
rt-tddft-rxiv.pdf (2.78 MB)

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

preprint
submitted on 23.08.2020, 23:40 and posted on 24.08.2020, 13:20 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

Exports

Logo branding

Exports