Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations
Author:
Affiliation:
1. Department of Chemistry, Southern Methodist University, 3215 Daniel Avenue, Dallas, Texas 75275-0314, USA
2. Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, D-60438 Frankfurt am Main, Germany
Funder
Alexander von Humboldt-Stiftung (Alexander von Humboldt Foundation)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4919773
Reference70 articles.
1. Inhomogeneous Electron Gas
2. Self-Consistent Equations Including Exchange and Correlation Effects
3. Optical Properties from Density-Functional Theory
4. Progress in Time-Dependent Density-Functional Theory
5. Time-Dependent Density Functional Theory
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