2.2k citations · 5.9k across the 62 of their papers we have counts for
3 papers · 1 filter
Parallelisation of algorithms for ab initio computation of material properties
G. -M. Rignanese, J. -M. Beuken, J. -P. Michenaud +1
Parallel algorithms for ab initio calculations of vibrations modes of solids are presented and implemented under PVM. Load balancing and communication problems are dealt with in or…
Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon
G. -M. Rignanese, J. -P. Michenaud, X. Gonze
Motivated by the negative thermal expansion observed for silicon between 20 K and 120 K, we present first an ab initio study of the volume dependence of interatomic force constants…
A scaling hypothesis for corrections to total energy and stress in plane- wave based ab initio calculations
G. -M. Rignanese, Ph. Ghosez, J. -C. Charlier +2
We present a new technique aimed at preventing plane-wave based total energy and stress calculations from the effect of abrupt changes in basis set size. This s cheme relies on the…