Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics

Published: 1 December 1997| Version 1 | DOI: 10.17632/ymnn4b85wj.1
Michel Bockstedte, Alexander Kley, Jörg Neugebauer, Matthias Scheffler


Abstract The package fhi96md is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave basis-set. For exchange and correlation both the local density and generalized gradient approximations are implemented. The code has a low storage demand and performs efficiently on low budget personal computers as well as high performance computers. Title of program: fhi96md Catalogue Id: ACTF_v2_0 [ADGY] Nature of problem In poly-atomic systems as for example molecules [1,2], crystals [3,4], defects in crystals [5,6], surfaces [7-9], it is highly desirable to perform accurate electronic structure calculations, without introducing uncontrollable approximations. This enables the predictive description of equilibrium properties as well as of non-equilibrium phenomena for a wide class of materials. Examples studied with the present code or its predecessor include meta-stabilities of defects [5-10}, surface reconstruc ... Versions of this program held in the CPC repository in Mendeley Data ACTF_v1_0; fhi93cp; 10.1016/0010-4655(94)90187-2 ACTF_v2_0; fhi96md; 10.1016/S0010-4655(97)00117-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics