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Excitations and benchmark ensemble density functional theory for two electrons

โœ Scribed by Pribram-Jones, Aurora; Yang, Zeng-hui; Trail, John R.; Burke, Kieron; Needs, Richard J.; Ullrich, Carsten A.


Book ID
127364036
Publisher
American Institute of Physics
Year
2014
Tongue
English
Weight
694 KB
Volume
140
Category
Article
ISSN
0021-9606

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Benchmarking approximate density functio
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## Abstract Holthausen has recently provided a comprehensive study of density functional theory for calculating the s/d excitation energies of the 3d transition metal cations. This study did not include the effects of scalar relativistic effects, and we show here that the inclusion of scalar relati