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

Michel Bockstedte; Alexander Kley; Joerg Neugebauer; Matthias Scheffler

doi:10.1016/s0010-4655(97)00117-3

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

Michel Bockstedte·Alexander Kley·Joerg Neugebauer·Matthias Scheffler

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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.

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Michel Bockstedte, Alexander Kley, Joerg Neugebauer, Matthias Scheffler. 1997-05-26. Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics. https://doi.org/10.1016/s0010-4655(97)00117-3

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