Accurate functional based on generalized gradient approximation satisfying correct constraints
ORAL
Abstract
We previously presented (Phys. Rev. B 110, 195151 (2024), Comput. Phys. Commun. 312, 109594 (2025)) an accurate functional (named RPAF) within the local density approximation based on a random phase approximation renormalized interaction expansion of the uniform electron gas. In this talk, we present a generalized gradient approximation (GGA) correction to this functional. We will also discuss the benchmark of this functional against other popular GGA functionals.
*This work was supported by the U.S. National Science Foundation under Grant No. NSF-DMR-2110814.
–
Publication: M. Benites, A. Rosado, E. Manousakis, Accurate electron correlation energy functional: expansion in the interaction renormalized by the random-phase approximation, Phys. Rev. B 110 (2024) 195151, https://doi.org/10.1103/PhysRevB.110.195151.
A. Rosado, M. Benites, and E. Manousakis, Quantum espresso implementation of the RPA-based functional, Comput. Phys. Commun. 312, 109594 (2025).
Presenters
-
Angel Rosado
- Florida State University