Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations

2004/12/02 by A. Hellman, Anders Hellman, Hellman, A. +3
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Solid-state spectroscopy and crystallography #Spectroscopy and Quantum Chemical Studies #physics.chem-ph #physics.comp-ph

paper · pdf · doi:10.48550/arxiv.physics/0412013

5 pages, 4 figures

arxiv created 2004/12/02 · openalex publication_date 2004/12/02 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Use of density-functional theory in a Δself-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration self-consistent field method to obtain the same states. The overall good agreement between the calculated ground and excited potential-energy surfaces speaks promising for the computationally simple Δself-consistent field method.

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