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 insulator s to transition metals, The package employs first-principles pseudopot entials, and a plane-wave basis-set, For exchange and correlation both the local density and generalized gradient approximations are impleme nted, The code has a low storage demand and performs efficiently on lo w budget personal computers as well as high performance computers. (C) 1997 Elsevier Science B.V.