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

Martin Fuchs·Matthias Scheffler
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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.

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Martin Fuchs, Matthias Scheffler. 1998-07-31. Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. https://doi.org/10.1016/s0010-4655(98)00201-x

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