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 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. (C) 1997 Elsevier Science B.V.