Work

Self-consistent random phase approximation and optimized hybrid functionals for solids

Year: 2025

Type: article

Abstract: The random phase approximation (RPA) is a widely used electronic structure approach but so far it has been implemented mostly in a non-self-consistent fashion. Here, the authors show that accurate, fully self-consistent RPA calculations are feasible for various solids. Thanks to the variational properties of the RPA functional, the authors also succeed in presenting a way to optimize lower-level hybrid functionals, which are able to predict band structures, lattice constants, and G${}_{0}$W${}_{0}$ band gaps similar to RPA.

Source: Physical review. B./Physical review. B

DOI: 10.1103/1ymj-3ycc

Authors: Thomas Pitts, Damian Contant, Maria Hellgren

Institution: Sorbonne Université

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funder: Grand Équipement National De Calcul Intensif

Award: G3956822040