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

DOI10.1016/S0010-4655(97)00117-3zbMath0939.81533arXivcond-mat/9705256MaRDI QIDQ1967233

Matthias Scheffler, Alexander Kley, Michel Bockstedte, Jörg Neugebauer

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

diffusion surfaces molecular dynamics molecules structure optimization crystals generalized gradient surface reactions pseudopotentials chemical binding defects in crystals plane-wave basis density-functional local-density potential-energy surfaces super cell total-energy

Mathematics Subject Classification ID

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

Related Items (6)

Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory ⋮ \textsf{PWDFT.jl}: a Julia package for electronic structure calculation using density functional theory and plane wave basis ⋮ TIME-DEPENDENT DENSITY FUNCTIONAL STUDY OF MULTIELECTRON TRANSFER IN C^q+–Na₄ COLLISIONS ⋮ Calculation of bulk modulus for highly anisotropic materials ⋮ GW self-energy calculations for surfaces and interfaces ⋮ THE MULTISCALE MODEL COMBINING ELASTIC THEORY WITH AB INITIO CALCULATIONS FOR METAL–CERAMIC INTERFACES

Cites Work

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