Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation

Autor(en)

Emanuele Maggio, Georg Kresse

Abstrakt

The correlation energy of the homogeneous electron gas is evaluated by solving the Bethe-Salpeter equation (BSE) beyond the Tamm-Dancoff approximation for the electronic polarization propagator. The BSE is expected to improve on the random-phase approximation, owing to the inclusion of exchange diagrams. For instance, since the BSE reduces in second order to Møller-Plesset perturbation theory, it is self-interaction free in second order. Results for the correlation energy are compared with quantum Monte Carlo benchmarks and excellent agreement is observed. For low densities, however, we find imaginary eigenmodes in the polarization propagator. To avoid the occurrence of imaginary eigenmodes, an approximation to the BSE kernel is proposed that allows us to completely remove this issue in the low-electron-density region. We refer to this approximation as the random-phase approximation with screened exchange (RPAsX). We show that this approximation even slightly improves upon the standard BSE kernel.

Organisation(en)

Computergestützte Materialphysik

Journal

Physical Review B

Band

93

Anzahl der Seiten

12

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.93.235113

Publikationsdatum

06-2016

Peer-reviewed

Ja

ÖFOS 2012

103025 Quantenmechanik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103009 Festkörperphysik

Schlagwörter

ASJC Scopus Sachgebiete

Electronic, Optical and Magnetic Materials, Condensed Matter Physics

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/584dace5-067d-4f52-acdf-1262bb45cc51