Many-Body Quantum Chemistry for the Electron Gas: Convergent Perturbative Theories
- Author(s)
- James J. Shepherd, Andreas Grüneis
- Abstract
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(s)
- Computational Materials Physics
- External organisation(s)
- University of Cambridge
- Journal
- Physical Review Letters
- Volume
- 110
- No. of pages
- 5
- ISSN
- 0031-9007
- DOI
- https://doi.org/10.1103/PhysRevLett.110.226401
- Publication date
- 05-2013
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Keywords
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/d0629ce7-45fd-492b-9c56-cb1117d74207