Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states

Journal Article · Tue Mar 10 00:00:00 EDT 2015 · Journal of Chemical Theory and Computation, 11(3):1102-1109

DOI:https://doi.org/10.1021/ct500763y· OSTI ID:1184961

Tussupbayev, Samat; Govind, Niranjan; Lopata, Kenneth A.; Cramer, Christopher J.

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. 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.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1184961
• Report Number(s): PNNL-SA-104959; 48153; KC0301020
• Journal Information: Journal of Chemical Theory and Computation, 11(3):1102-1109, Journal Name: Journal of Chemical Theory and Computation, 11(3):1102-1109
• Country of Publication: United States
• Language: English

Related Subjects

time-dependent density functional theory
calculation
spectra
photovoltaics
chromophores
Environmental Molecular Sciences Laboratory