Comparison of LC-TDDFT and ADC(2) methods in computations of bright and charge transfer states in stacked oligothiophenes

Hao Li, Reed Nieman, Adélia J.A. Aquino, Hans Lischka, Sergei Tretiak

Research output: Contribution to journalReview article

35 Scopus citations

Abstract

Long-range corrected time-dependent density functional theory (LC-TDDFT) has been applied to compute singlet vertical electronic excitations of oligothiophene molecules and their dimers and compared with the algebraic diagrammatic construction method to second order [ADC(2)], a wave function-based polarization propagator method. The excitation energies obtained from both methods agree to each other excellently. In particular, energetics of charge transfer states is concertedly reproduced. The linear response (LR) and the state specific (SS) approaches have been evaluated to appraise solvent effect on excited states. Benchmarked by the reference wave function method, the necessity of the SS treatment is justified in the prediction of charge transfer (CT) states under the TDDFT framework.

Original languageEnglish
Pages (from-to)3280-3289
Number of pages10
JournalJournal of Chemical Theory and Computation
Volume10
Issue number8
DOIs
StatePublished - Aug 12 2014

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