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Many-body quantum chemistry for the electron gas: convergent perturbative theories
- Source :
- Phys. Rev. Lett. 110, 226401 (2013)
- Publication Year :
- 2013
-
Abstract
- We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used to study the uniform electron gas model. Our findings suggest that non-perturbative coupled cluster theories are acceptable for modelling electronic interactions in metals whilst 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 (CCSD(T)) that lifts the divergent behaviour and is shown to give very accurate correlation energies for the homogeneous electron gas.<br />Comment: Comments welcome. arXiv admin note: text overlap with arXiv:1208.6103
Details
- Database :
- arXiv
- Journal :
- Phys. Rev. Lett. 110, 226401 (2013)
- Publication Type :
- Report
- Accession number :
- edsarx.1310.6059
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1103/PhysRevLett.110.226401