Issue 46, 2020

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
09 Aug 2020
Accepted
23 Oct 2020
First published
26 Oct 2020

Phys. Chem. Chem. Phys., 2020,22, 26852-26864

Author version available

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

Z. Pei, J. Yang, J. Deng, Y. Mao, Q. Wu, Z. Yang, B. Wang, C. M. Aikens, W. Liang and Y. Shao, Phys. Chem. Chem. Phys., 2020, 22, 26852 DOI: 10.1039/D0CP04207B

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