Work

Exchange-Correlation Energy from Green’s Functions

Year: 2024

Type: article

Abstract: Density-functional theory (DFT) calculations yield useful ground-state energies and densities, while Green's function techniques (such as GW) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the exchange correlation of DFT directly from a Green's function. This spectral representation provides an alternative to the fluctuation-dissipation theorem of DFT, identifying distinct single-particle and many-particle contributions. Results are illustrated on the uniform electron gas and the two-site Hubbard model.

Source: Physical Review Letters

DOI: 10.1103/physrevlett.133.086401

Authors: Steven Crisostomo, E. K. U. Gross, Kieron Burke

Institutions: University of California, Irvine, Hebrew University of Jerusalem

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

Funders: National Science Foundation, Horizon 2020 Framework Programme, European Research Council, Division of Chemistry

Awards: Aiming for Chemical Accuracy in Ground-state Density Functional Theory, G5538660358, G684602901