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

Autor:	Altman AR; Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, USA., Kundu S; Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, USA., da Jornada FH; Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, USA.; Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA.
Jazyk:	angličtina
Zdroj:	Physical review letters [Phys Rev Lett] 2024 Feb 23; Vol. 132 (8), pp. 086401.
DOI:	10.1103/PhysRevLett.132.086401
Abstrakt:	We present an approach for GW calculations of quasiparticle energies with quasiquadratic 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 MoS_{2} bilayer show how large-scale GW methods include geometry relaxations and electronic correlations on an equal basis in structurally nontrivial materials.
Databáze:	MEDLINE
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