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

Institutions

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

Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

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

Damian Contant, Thomas C. Pitts, Maria Hellgren
1 citations
Physical review. B./Physical review. B
X-ray Diffraction in Crystallography
0.52
article

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

Damian Contant, Thomas C. Pitts, Maria Hellgren
article en
1 citations

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.

Physical review. B./Physical review. BVol. 112(8)
Sorbonne Université (FR), Laboratoire Médiations (FR)
Grand Équipement National De Calcul Intensif
Openalex Percentile: Top 34%
X-ray Diffraction in Crystallography
0.52
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.

Self-consistent random phase approximation and optimized hybrid functionals for solids — Damian Contant, Thomas C. Pitts, et al. · Physical review. B./Physical review. B (2025) | TGRS Research Map | TGRS