Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation
Author:
Affiliation:
1. Laboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, 4 Rue Blaise Pascal, 67000 Strasbourg, France
Funder
Agence Nationale de la Recherche
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5084312
Reference40 articles.
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5. Rayleigh-Ritz variational principle for ensembles of fractionally occupied states
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