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

AR Altman and S Kundu and FH da Jornada, PHYSICAL REVIEW LETTERS, 132, 086401 (2024).

DOI: 10.1103/PhysRevLett.132.086401

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 degrees 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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