Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

Abstract

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.

44 pages, 5 Postscript figures, epsfig, elsart, psfrag, submitted to Comput. Phys. Commun. Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.html

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