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

A. Hellman; M. Slabanja

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

A. Hellman·M. Slabanja

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Abstract

Use of density-functional theory in a $Δ$self-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 $Δ$self-consistent field method.

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A. Hellman, M. Slabanja. 2004-12-02. Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations. https://arxiv.org/abs/physics/0412013

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