Open AccessAnalysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations
Author(s) -
Zheng Pei,
Junjie Yang,
Jingheng Deng,
Yuezhi Mao,
Qin Wu,
Zhibo Yang,
Bin Wang,
Christine M. Aikens,
WanZhen Liang,
Yihan Shao
Publication year - 2020
Publication title -
physical chemistry chemical physics/pccp. physical chemistry chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.053
H-Index - 239
eISSN - 1463-9084
pISSN - 1463-9076
DOI - 10.1039/d0cp04207b
Subject(s) - time dependent density functional theory , density functional theory , energy (signal processing) , orbital free density functional theory , linear scale , functional response , statistical physics , visualization , energy density , response time , physics , computational physics , computer science , theoretical physics , quantum mechanics , data mining , biology , geography , paleontology , computer graphics (images) , geodesy , predation , predator
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.