Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 3, Pages 1102-1109Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct500763y
Keywords
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Funding
- U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program [DE-SC0008666]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- LSU Office of Research and Development
- Louisiana Board of Regents Research Competitiveness Subprogram [LEQSF(2014-17)-RD-A-03]
- Office of Biological and Environmental Research
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We assess the performance of real-time time-dependent density functional theory (RT-TDDFT) for the calculation of absorption spectra of 12 organic dye molecules relevant to photovoltaics and dye-sensitized solar cells with 8 exchange-correlation functionals (3 traditional, 3 global hybrids, and 2 range-separated hybrids). We compare the calculations with traditional linear-response (LR) TDDFT and experimental spectra. In addition, we demonstrate the efficacy of the RT-TDDFT approach to calculate wide absorption spectra of two large chromophores relevant to photovoltaics and molecular switches. RT-TDDFT generally requires longer simulation times, compared to LR-TDDFT, for absorption spectra of small systems. However, it becomes more effective for the calculation of wide absorption spectra of large molecular complexes and systems with very high densities of states.
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