Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations

Altman, Aaron R.; Kundu, Sudipta; da Jornada, Felipe H.

doi:10.1103/physrevlett.132.086401

Title: Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations

Journal Article · 20 February 2024 · Physical Review Letters

DOI: https://doi.org/10.1103/physrevlett.132.086401 · OSTI ID:2405026

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Stanford Univ., CA (United States); SLAC
Stanford Univ., CA (United States)
Stanford Univ., CA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Here, we present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method is easy to implement without altering the GW code, converges rapidly with stochastic parameters, and treats systems of various dimensionality and screening response. Our calculations on a 5.75° twisted MoS₂ bilayer show how large-scale GW methods include geometry relaxations and electronic correlations on an equal basis in structurally nontrivial materials.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC02-76SF00515; AC02-05CH11231; AC05-00OR22725; SC0021984

OSTI ID:: 2405026

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 8 Vol. 132; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Supplemental Datasets for Manuscript "Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations" Altman, Aaron R.; Kundu, Sudipta; da Jornada, Felipe H. https://doi.org/10.5281/zenodo.8278011	software	August 2023

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