Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

Tamar Stein*, Leeor Kronik, Roi Baer

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

302 Scopus citations

Abstract

We study the description of charge-transfer excitations in a series of coumarin-based donor-bridge-acceptor dyes. We show that excellent predictive power for the excitation energies and oscillator strengths in these systems is obtained by using a range-separated hybrid functional within the generalized Kohn-Sham approach to time-dependent density functional theory. Key to this success is a step for tuning the range separation parameter from first principles. We explore different methods for this tuning step, which are variants of a recently suggested approach for charge-transfer excitations [T. Stein, J. Am. Chem. Soc. 131, 2818 (2009)]. We assess the quality of prediction by comparing to excitation energies previously published for the same systems using the approximate coupled-cluster singles and doubles (CC2) method.

Original languageAmerican English
Article number244119
JournalJournal of Chemical Physics
Volume131
Issue number24
DOIs
StatePublished - 2009

Bibliographical note

Funding Information:
We thank Bryan M. Wong (Sandia Laboratories) for helpful discussions and for providing us with coordinates of the coumarin-based dyes studied here. Work in Rehovoth was supported by the Lise Meitner Center for Computational Chemistry. The U.S.-Israel Binational Science Foundation (BSF) Grant No. 2004265 supported work in Jerusalem.

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