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

Published: 1 June 1999| Version 1 | DOI: 10.17632/kygjf563w3.1
Martin Fuchs, Matthias Scheffler


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 approximat... Title of program: fhi98PP Catalogue Id: ADKA_v1_0 Nature of problem The norm-conserving pseudopotential concept allows for efficient and accurate ab initio electronic structure calculations of poly-atomic systems. The key features of this approach are: (i) Only the valence states need to be calculated. The core states are considered as chemically inert, and removed within the frozen-core approximation. This exploits that many chemical and physical processes are governed by the valence states but only indirectly involve the core states. (ii) The valence electrons ... Versions of this program held in the CPC repository in Mendeley Data ADKA_v1_0; fhi98PP; 10.1016/S0010-4655(98)00201-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics