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Swift GW beyond 10,000 electrons using sparse stochastic compression
- 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