Large-scale quantum monte carlo electronic structure calculations on the EGEE Grid

Abstract

A grid implementation of a massively parallel quantum Monte Carlo (QMC) code on the EGEE grid architecture is discussed. Technical details allowing an efficient implementation are presented and the grid performance (number of queued, running, and executed tasks as a function of time) is discussed. Finally, we present a very accurate Li2 potential energy curve obtained by running simultaneously several hundreds of tasks on the grid.