Exact-exchange density-functional calculations for noble-gas solids

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dc.creatorMagyar, R. J.
dc.creatorFleszar, A.
dc.creatorGross, E. K. U.
dc.date2003-07-30
dc.date.accessioned2026-07-07T06:33:16Z
dc.date.available2026-07-07T06:33:16Z
dc.descriptionThe electronic structure of noble-gas solids is calculated within density functional theory's exact-exchange method (EXX) and compared with the results from the local-density approximation (LDA). It is shown that the EXX method does not reproduce the fundamental energy gaps as well as has been reported for semiconductors. However, the EXX-Kohn-Sham energy gaps for these materials reproduce about 80 % of the experimental optical gaps. The structural properties of noble-gas solids are described by the EXX method as poorly as by the LDA one. This is due to missing Van der Waals interactions in both, LDA and EXX functionals.
dc.description4 Figs
dc.identifierhttps://arxiv.org/abs/cond-mat/0307751
dc.identifierhttp://arxiv.org/abs/cond-mat/0307751
dc.identifierPhys. Rev. B 69, 045111 (2004)
dc.identifierdoi:10.1103/PhysRevB.69.045111
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/99138
dc.subjectMaterials Science
dc.titleExact-exchange density-functional calculations for noble-gas solids
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