Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

By Andreas Dreuw, J. L. Weisman, M. Head‐Gordon. 2003

1,309 citations recorded by the source corpus.

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

View Paper: https://www.semanticscholar.org/paper/33385feda6c7abeb878936c6629701a0347ce7d5

How researchers see this paper

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In Atomic and Molecular Physics, and Optics

1. Ester Livshits
2. Ulrike Salzner
3. Miquel Huix-rotllant
4. Roi Baer
5. Stephan Kümmel
6. Leeor Kronik
7. Mark E. Casida
8. J. Kolorenč

In Electrical and Electronic Engineering

1. Ester Livshits
2. Ulrike Salzner
3. Roi Baer
4. Stephan Kümmel
5. Miquel Huix-rotllant
6. Leeor Kronik
7. Mark E. Casida
8. R. Beranek

In Physical and Theoretical Chemistry

1. Miquel Huix-rotllant
2. Ester Livshits
3. Ulrike Salzner
4. Roi Baer
5. Leeor Kronik
6. Mark E. Casida
7. Stephan Kümmel

Citations in the corpus

• Progress in time-dependent density-functional theory. (2011, background): “In this sense, TD-DFAs using the AA work fairly well when the noninteracting system is a reasonable physical first approximation to the interacting system, but they fail dramatically in cases such as 2p2h excited states (93), conical intersections (18, 68), charge transfers and Rydberg excitations (”