Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid [chapter]

Antonio Monari, Anthony Scemama, Michel Caffarel
2011 Remote Instrumentation for eScience and Related Aspects  
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 tasks on the grid.
doi:10.1007/978-1-4614-0508-5_13 fatcat:hh2xkv2sojdfzmw2iywas56wne