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

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.