Many-Body Quantum Chemistry for the Electron Gas: Convergent Perturbative Theories

Autor(en)

James J. Shepherd, Andreas Grüneis

Abstrakt

We investigate the accuracy of a number of wave function based methods at the heart of quantum chemistry for metallic systems. Using the Hartree-Fock wave function as a reference, perturbative (Møller-Plesset) and coupled cluster theories are used to study the uniform electron gas model. Our findings suggest that nonperturbative coupled cluster theories are acceptable for modeling electronic interactions in metals while perturbative coupled cluster theories are not. Using screened interactions, we propose a simple modification to the widely used coupled cluster singles and doubles plus perturbative triples method that lifts the divergent behavior and is shown to give very accurate correlation energies for the homogeneous electron gas.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

University of Cambridge

Journal

Physical Review Letters

Band

110

Anzahl der Seiten

5

ISSN

0031-9007

DOI

https://doi.org/10.1103/PhysRevLett.110.226401

Publikationsdatum

05-2013

Peer-reviewed

Ja

ÖFOS 2012

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

Schlagwörter

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/d0629ce7-45fd-492b-9c56-cb1117d74207