期刊
PHYSICAL REVIEW LETTERS
卷 110, 期 22, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.110.226401
关键词
-
资金
- APART fellowship of the Austrian Academy of Sciences
- EPSRC
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 (Moller-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.
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