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

TL;DR

This paper introduces the 'fhi96md' package, an efficient density-functional theory code for calculating electronic, static, and dynamic properties of poly-atomic systems using plane-wave basis sets and pseudopotentials.

Contribution

It presents a versatile, efficient computational tool capable of handling a wide range of materials with low resource requirements, incorporating various exchange-correlation functionals.

Findings

Efficient performance on personal and high-performance computers.

Capability to model insulators and transition metals.

Includes local density and generalized gradient approximations.

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.