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

DOI10.1016/S0010-4655(97)00117-3MaRDI QIDQ1967233zbMATH OpenFDO

Authors Michel Bockstedte, Alexander Kley, Jörg Neugebauer, Matthias Scheffler

Publication date 20 March 2000

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/cond-mat/9705256

zbMATH Keywords

chemical bindingcrystalsdefects in crystalsdensity-functionaldiffusiongeneralized gradientlocal-densitymolecular dynamicsmoleculesplane-wave basispotential-energy surfacespseudopotentialsstructure optimizationsuper cellsurface reactionssurfacestotal-energy

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55) Statistical mechanics of crystals (82D25)

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.

Cited in

(6)

• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Calculation of bulk modulus for highly anisotropic materials
• Time-dependent density of functional study of multielectron transfer in C\(^{q+}\)-Na\(_4\) collisions
• THE MULTISCALE MODEL COMBINING ELASTIC THEORY WITH AB INITIO CALCULATIONS FOR METAL–CERAMIC INTERFACES
• GW self-energy calculations for surfaces and interfaces
• \textsf{PWDFT.jl}: a Julia package for electronic structure calculation using density functional theory and plane wave basis

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