Self-consistent random phase approximation and optimized hybrid functionals for solids
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.
Authors
- Damian Contant (ORCID: https://orcid.org/0000-0002-6553-3030)
- Thomas C. Pitts (ORCID: https://orcid.org/0000-0002-6756-1713)
- Maria Hellgren (ORCID: https://orcid.org/0000-0001-9284-5251)
Institutions
- Sorbonne Université (FR)
- Laboratoire Médiations (FR)
Publication Details
- Journal
- Physical review. B./Physical review. B
- Published
- 2025-08-20
- DOI
- https://doi.org/10.1103/1ymj-3ycc
- Citations
- 1
- Primary Topic
- X-ray Diffraction in Crystallography
- Type
- article
- Field-Weighted Citation Impact
- 0.52
Funders
- Grand Équipement National De Calcul Intensif