Large-scale first-principles molecular dynamics: Moving from terascale to petascale computing

Abstract

First-Principles Molecular Dynamics (FPMD) is an accurate atomistic simulation method that has been applied to numerous problems of materials science. Its ability to describe simultaneously the electronic structure and the dynamical properties of a given system make it a tool of choice for investigations of systems involving varying chemical environments. During the past decade, the advent of terascale computers has considerably enhanced the capabilities of FPMD. In this paper, we discuss recent progress in the implementation of First-Principles Molecular Dynamics on parallel computers. In particular, we consider the new challenges presented by current terascale computers and discuss the steps that will have to be taken to exploit efficiently future petascale architectures. Examples of large-scale FPMD applications using the Qbox code on the BlueGene/L computer are presented. © 2006 IOP Publishing Ltd.