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

Published: 1 April 2008| Version 1 | DOI: 10.17632/ty4rnvxv7c.1
Micael J.T. Oliveira, Fernando Nogueira


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. Title of program: Atomic Pseudo-potentials Engine (APE) Catalogue Id: AEAC_v1_0 Nature of problem Determination of atomic eigenvalues and wave-functions using relativistic and nonrelativistic Density-Functional Theory. Construction of pseudo-potentials for use in ab-initio simulations. Versions of this program held in the CPC repository in Mendeley Data AEAC_v1_0; Atomic Pseudo-potentials Engine (APE); 10.1016/j.cpc.2007.11.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics