Back to Search Start Over

Swift GW beyond 10,000 electrons using sparse stochastic compression

Authors :
Wenfei Li
Eran Rabani
Daniel Neuhauser
Vojtěch Vlček
Roi Baer
Source :
Physical Review B. 98
Publication Year :
2018
Publisher :
American Physical Society (APS), 2018.

Abstract

We introduce the concept of sparse stochastic compression, an efficient stochastic sampling of any general function. The technique uses sparse stochastic orbitals (SSOs), short vectors that sample a small number of space points. As a first demonstration, SSOs 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 ${N}_{e}g10,000$ electrons, with small statistical errors of $\ifmmode\pm\else\textpm\fi{}0.05\phantom{\rule{0.28em}{0ex}}\mathrm{eV}$ and using less than 2000 core CPU hours. Overall, stochastic $GW$ scales now linearly (and often sublinearly) with ${N}_{e}.$

Details

ISSN :
24699969 and 24699950
Volume :
98
Database :
OpenAIRE
Journal :
Physical Review B
Accession number :
edsair.doi...........f2bd00c040fb0e18fd8306841d49e997