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

Computer Physics Communications

Volumn 107, Issue 1-3, 1997, Pages 187-222

  Bockstedte, Michel ^a,b   Kley, Alexander ^a   Neugebauer, Jörg ^a   Scheffler, Matthias ^a  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

Chemical binding; Crystals; Density functional; Diffusion; Generalized gradient; Local density; Molecular dynamics; Plane wave basis; Potential energy surfaces; Pseudopotentials; Structure optimization; Super cell; Surface reactions; Total energy

Indexed keywords

APPROXIMATION THEORY; CORRELATION METHODS; CRYSTAL DEFECTS; CRYSTALS; DIFFUSION IN SOLIDS; ELASTICITY; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; OPTIMIZATION;

CHEMICAL BINDING; DENSITY FUNCTIONAL THEORY; PLANE WAVE BASIS SETS; POTENTIAL ENERGY SURFACES; SOFTWARE PACKAGE FHI96MD;

MATERIALS SCIENCE;

EID: 0031362068     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0010-4655(97)00117-3     Document Type: Article

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