Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 178, Issue 7, Pages 524-534Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2007.11.003
Keywords
pseudo-potential; electronic structure; density functional
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We present a computer package designed to generate and test norm-conserving pseudo-potentials within Density Functional Theory. The generated pseudo-potentials can be either non-relativistic, scalar relativistic or fully relativistic and can explicitly include semi-core states. A wide range of exchange-correlation functionals is included.
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