Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine
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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)
创建时间：
2020-01-06
