Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory.

By T. Stein, Leeor Kronik, Roi Baer. Journal of the American Chemical Society, 2009

773 citations recorded by the source corpus.

We show how charge transfer excitations at molecular complexes can be calculated quantitatively using time-dependent density functional theory. Predictive power is obtained from range-separated hybrid functionals using nonempirical tuning of the range-splitting parameter. Excellent performance of this approach is obtained for a series of complexes composed of various aromatic donors and the tetracyanoethylene acceptor, paving the way to systematic nonempirical quantitative studies of charge-transfer excitations in real systems.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/86017f3ca8ba2638aa15f40d8c0cf16ef9025bb5

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In Atomic and Molecular Physics, and Optics

1. Ester Livshits
2. Ulrike Salzner
3. Roi Baer

In Electrical and Electronic Engineering

1. Ester Livshits
2. Ulrike Salzner
3. Roi Baer

In Physical and Theoretical Chemistry

1. Ester Livshits
2. Ulrike Salzner
3. Roi Baer

Citations in the corpus

• Tuned range-separated hybrids in density functional theory. (2010, methodology): “We have thus identified two separate problems with the application of adiabatic linear response to CTEs for large R DA as described in Table 1.”