Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations.
Phys Rev Lett
; 132(8): 086401, 2024 Feb 23.
Article
en En
| MEDLINE
| ID: mdl-38457735
ABSTRACT
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.
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
Phys Rev Lett
Año:
2024
Tipo del documento:
Article
País de afiliación:
Estados Unidos