Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

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

doi:10.1039/D0CP04207B

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations†

Zheng Pei,‡^a Junjie Yang,

‡^b Jingheng Deng,^b Yuezhi Mao,

^c Qin Wu,

^d Zhibo Yang,

^b Bin Wang,

^e Christine M. Aikens,

^f Wanzhen Liang

*^a and Yihan Shao

*^b

Author affiliations

* Corresponding authors

^a 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

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

^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

Inspired by the analysis of Kohn–Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations. Using ethylene–tetrafluoroethylene and oxyluciferin–water complexes as examples, distinctive distribution patterns were demonstrated for the excitation energy densities of local excitations (within a molecular fragment) and charge-transfer excitations (between molecular fragments). It also provided a simple way to compute the effective energy of both hot carriers (particle and hole) from charge-transfer excitations via an integration of the excitation energy density over the donor and acceptor grid points.

Physical Chemistry Chemical Physics

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations†

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Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

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