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

The package fhi96md is an efficient code to perform density-functional theory totalenergy 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. 1 Present address: Lehrstuhl f. theor. Festörperphysik, Universität Erlangen-Nürnberg, Staudtstr. 7/B2, D-91058 Erlangen Preprint submitted to Elsevier Preprint 1 February 2008