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

Preprint

31 July 1998

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/9807418

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.

Keywords

DENSITY FUNCTIONAL THEORY
INITIO PSEUDOPOTENTIALS
ELECTRONIC STRUCTURE
TRANSITION METAL
PSEUDOPOTENTIALS
APPROXIMATION
FUNCTIONAL
AB INITIO
PACKAGE

All Related Versions

Version 1, 1998-07-31, ArXiv
Published version: Computer Physics Communications, 119 (1), 67.