pith. sign in

arxiv: 1805.10554 · v1 · pith:HRUGOWOUnew · submitted 2018-05-26 · ⚛️ physics.comp-ph

Swift GW beyond 10,000 electrons using fractured stochastic orbitals

classification ⚛️ physics.comp-ph
keywords stochasticelectronsenablefracturedfsosorbitalssmallaccelerate
0
0 comments X
read the original abstract

We introduce the concept of fractured stochastic orbitals (FSOs), short vectors that sample a small number of space points and enable an efficient stochastic sampling of any general function. As a first demonstration, FSOs are applied in conjunction with simple direct-projection to accelerate our recent stochastic $GW$ technique; the new developments enable accurate prediction of $G_{0}W_{0}$ quasiparticle energies and gaps for systems with up to $N_{e}>10,000$ electrons, with small statistical errors of $\pm0.05\,{\rm eV}$ and using less than 2000 core CPU hours. Overall, stochastic $GW$ scales now linearly (and often sub-linearly) with $N_{e}.$

This paper has not been read by Pith yet.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.