Publication Date:
2012-03-28
Description:
Author(s): M. Marsman, G. Jordan, L.-E. Hintzsche, Y.-S. Kim, and G. Kresse We present a scheme to construct charge densities for non-self-consistent density functional theory calculations. Effects of charge transfer are added onto the density of overlapping atomic charge densities by means of charge-neutral spherical atom-centered Gaussian charge distributions that have be... [Phys. Rev. B 85, 115122] Published Tue Mar 27, 2012
Keywords:
Electronic structure and strongly correlated systems
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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