Work

Two-Term Asymptotics of the Exchange Energy of the Electron Gas on Symmetric Polytopes in the High-Density Limit

Year: 2024

Type: article

Abstract: We derive a two-term asymptotic expansion for the exchange energy of the free electron gas on strictly tessellating polytopes and fundamental domains of lattices in the thermodynamic limit. This expansion comprises a bulk (volume-dependent) term, the celebrated Dirac exchange, and a novel surface correction stemming from a boundary layer and finite-size effects. Furthermore, we derive analogous two-term asymptotic expansions for semi-local density functionals. By matching the coefficients of these asymptotic expansions, we obtain an integral constraint for semi-local approximations of the exchange energy used in density functional theory.

Source: Mathematical Physics Analysis and Geometry

DOI: 10.1007/s11040-024-09485-w

Author: Thiago Carvalho Corso

Institution: University of Stuttgart

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $2,890

Funder: Universität Stuttgart