Swift GW beyond 10,000 electrons using sparse stochastic compression

2018/05/26 by Vojtěch Vlček, Wenfei Li, Roi Baer +2 · 73 citations
Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Electron and X-Ray Spectroscopy Techniques #Machine Learning in Materials Science #Mathematics #Physics #physics.comp-ph

paper · pdf · doi:10.1103/physrevb.98.075107

published in Physical review. B./Physical review. B 98(7) (American Physical Society) · 9 pages, 2 figures

arxiv created 2018/05/26 · openalex created_date 2018/06/01 · openalex publication_date 2018/08/06 · arxiv updated 2018/08/15 · openalex updated_date 2026/08/05

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 G₀W₀ quasiparticle energies and gaps for systems with up to N_e>10,000 electrons, with small statistical errors of \ifmmode±\else\textpm\fi0.05\phantom\rule0.28em0exeV and using less than 2000 core CPU hours. Overall, stochastic GW scales now linearly (and often sublinearly) with N_e.

Citations

• Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The StochasticGWApproach
• New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
• Communication: Embedded fragment stochastic density functional theory
• TheGWmethod
• Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
• Spontaneous Charge Carrier Localization in Extended One-Dimensional Systems

Cited by

• Electron correlation in semiconductors and insulators via symbolic regression