Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

Junjie Yang; Zheng Pei; Jingheng Deng; Yuezhi Mao; Qin Wu; Zhibo Yang; Bin Wang; Christine M. Aikens; Wanzhen Liang; Yihan Shao

doi:10.1039/D0CP04206D

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations†

Junjie Yang,

‡^a Zheng Pei,‡^b Jingheng Deng,^a Yuezhi Mao,

^c Qin Wu,

^d Zhibo Yang,

^a Bin Wang,

^e Christine M. Aikens,

^f Wanzhen Liang

*^b and Yihan Shao

*^a

Author affiliations

* Corresponding authors

^a Department of Chemistry and Biochemistry, University of Oklahoma, 101 Stephenson Pkwy, Norman, OK 73019, USA
E-mail: yihan.shao@ou.edu

^b State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, P. R. China
E-mail: liangwz@xmu.edu.cn

^c Department of Chemistry, Stanford University, Stanford, CA 94305, USA

^d Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, NY 11973, USA

^e Center for Interfacial Reaction Engineering and School of Chemical, Biological, and Materials Engineering, Gallogly College of Engineering, University of Oklahoma, Norman, OK 73019, USA

^f Department of Chemistry, Kansas State University, Manhattan, KS 66506, USA

Abstract

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.

Physical Chemistry Chemical Physics

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations†

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Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

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