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

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

1997-05-26

arxiv.org/abs/cond-mat/9705256v1

Physics

Condensed Matter

50 pages, 1 figure, subm. to Comp. Phys. Comm. Code available from http://www.rz-berlin.mpg.de/th/fhi96md.html or by downloadi

Scientific paper

10.1016/S0010-4655(97)00117-3

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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