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

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/d0cp04207b· OSTI ID:1765650
 [1]; ORCiD logo [2];  [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [5]; ORCiD logo [1]; ORCiD logo [2]
  1. Xiamen Univ. (China)
  2. Univ. of Oklahoma, Norman, OK (United States)
  3. Stanford Univ., CA (United States)
  4. Brookhaven National Lab. (BNL), Upton, NY (United States)
  5. Kansas State Univ., Manhattan, KS (United States)
+ Show Author Affiliations

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.

Research Organization:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Institutes of Health (NIH); Oklahoma Center for the Advancement of Science and Technology; National Natural Science Foundation of China (NSFC)
Grant/Contract Number:
SC0012704; SC0012273; SC0020300; 21573177; 21833006; HR18-130; R01GM135392
OSTI ID:
1765650
Alternate ID(s):
OSTI ID: 1734582
Report Number(s):
BNL-221011-2021-JAAM
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Vol. 22, Issue 46; ISSN 1463-9076
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English

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