An accurate exchange energy functional in excited-state density\n functional theory

2004/10/14 by Prasanjit Samal, Samal, Prasanjit, Manoj K. Harbola +1
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Molecular Junctions and Nanostructures #Other Condensed Matter (cond-mat.other) #Spectroscopy and Quantum Chemical Studies #cond-mat.other

paper · pdf · doi:10.48550/arxiv.cond-mat/0410361

19 pages. 2 figures. Submitted to PRA

arxiv created 2004/10/14 · openalex publication_date 2004/10/14 · arxiv updated 2009/12/01 · openalex created_date 2022/09/30 · openalex updated_date 2026/07/28

Abstract

An exchange energy functional is proposed and tested for obtaining a class of\nexcited-state energies using density-functional formalism. The functional is\nthe excited-state counterpart of the local-density approximation functional for\nthe ground-state. It takes care of the state-dependence of the energy\nfunctional and leads to highly accurate excitation energies.\n

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