January 23, 2015
Journal Article

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

Abstract

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.

Revised: June 12, 2015 | Published: January 23, 2015

Citation

Tussupbayev S., N. Govind, K.A. Lopata, and C.J. Cramer. 2015. Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states. Journal of Chemical Theory and Computation 11, no. 3:1102-1109. PNNL-SA-104959. doi:10.1021/ct500763y