Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes.

By Andreas Dreuw, M. Head‐Gordon. Journal of the American Chemical Society, 2004

1,473 citations recorded by the source corpus.

Subfields: Materials Chemistry, Molecular Biology, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/382807af388ad5eafbbf95c9f915e8d7f454eb60

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In Materials Chemistry

1. Alán Aspuru-Guzik
2. Leeor Kronik
3. B. Powell
4. Stephan Kümmel
5. José Miguel Hernández-Lobato
6. Lubos Mitas
7. J. Kolorenč
8. Ryan-Rhys Griffiths

In Molecular Biology

1. Alán Aspuru-Guzik
2. Leeor Kronik
3. Stephan Kümmel

In Physical and Theoretical Chemistry

1. Alán Aspuru-Guzik
2. Leeor Kronik
3. Stephan Kümmel
4. Göran Wendin
5. Nathan Wiebe

Citations in the corpus

• Towards quantum chemistry on a quantum computer. (2009, methodology): “For example, DFT is unreliable for systems involving excited-state charge transfe”
• Orbital-dependent density functionals: Theory and applications (2008, background): “This makes an accurate description of long-range charge transfer states with the LDA or GGA problematic Tozer, 2003; Dreuw and Head-Gordon, 2004; Neugebauer et al., 2006; and see comments at the end of Sec.”