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

DOI10.1016/S0010-4655(98)00201-XzbMath0998.81551arXivcond-mat/9807418MaRDI QIDQ1613813

R. Smith

Publication date: 2 September 2002

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

Full work available at URL: https://arxiv.org/abs/cond-mat/9807418

zbMATH Keywords

total energyelectronic structuregeneralized gradientdensity functionallocal densitylocal-density approximationpseudopotentialgeneralized gradient approximation

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

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Uses Software

• fhi98PP

Cites Work

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