Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal elements. The package also facilitates a first assessment of the pseudopotentials’ transferability, either in semilocal or fully separable form, by means of simple tests carried out for the free atom. Various parameterizations of the local-density approximation and the generalized gradient approximation for exchange and correlation are implemented.
Keywords for this software
References in zbMATH (referenced in 10 articles )
Showing results 1 to 10 of 10.
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- Fuchs, Martin; Scheffler, Matthias: Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory (1999)