Journal article
Many-body quantum chemistry for the electron gas: Convergent perturbative theories
Physical review letters, Vol.110(22), p.226401
2013
DOI: 10.1103/PhysRevLett.110.226401
PMID: 23767737
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.
Details
- Title: Subtitle
- Many-body quantum chemistry for the electron gas: Convergent perturbative theories
- Creators
- James J ShepherdAndreas Grüneis
- Resource Type
- Journal article
- Publication Details
- Physical review letters, Vol.110(22), p.226401
- DOI
- 10.1103/PhysRevLett.110.226401
- PMID
- 23767737
- NLM abbreviation
- Phys Rev Lett
- ISSN
- 0031-9007
- eISSN
- 1079-7114
- Language
- English
- Date published
- 2013
- Academic Unit
- Chemistry
- Record Identifier
- 9983985801202771
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