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Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine

Authors: Micael Oliveira, Fernando Nogueira

Ref.: Computer Physics Communications 178, 524-534 (2008)

Abstract: 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.

DOI: doi:10.1016/j.cpc.2007.11.003

URL: dx.doi.org