Electron correlation and noninteracting v-representability in density functional theory: The Be isoelectronic series

Reference densities from accurate configuration interaction wave functions for the beryllium isoelectronic series were used to solve the Kohn–Sham equations using a constrained search that minimizes the kinetic energy. For Z

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Bibliographic Details
Published in:The Journal of chemical physics 2002-12, Vol.117 (23), p.10506-10511
Main Author: Morrison, Robert C.
Format: Article
Language:English
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Summary:Reference densities from accurate configuration interaction wave functions for the beryllium isoelectronic series were used to solve the Kohn–Sham equations using a constrained search that minimizes the kinetic energy. For Z
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1520136