Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations
Chemical Physics
2007-05-23 v1 Computational Physics
Abstract
Use of density-functional theory in a 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 self-consistent field method.
Keywords
Cite
@article{arxiv.physics/0412013,
title = {Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations},
author = {A. Hellman and M. Slabanja},
journal= {arXiv preprint arXiv:physics/0412013},
year = {2007}
}
Comments
5 pages, 4 figures