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A study of the dense Uniform Electron Gas with high orders of Coupled Cluster

Accepted version
Peer-reviewed

Type

Article

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Authors

Neufeld, VA 
Thom, AJW 

Abstract

We investigate the accuracies of different coupled cluster levels in a finite model solid, the 14 electron spin- non-polarised uniform electron gas. For densities between rs = 0.5 a0 and rs = 5 a0 , we calculate ground state correlation energies with stochastic coupled cluster ranging from coupled cluster singles and doubles (CCSD) to coupled cluster including all excitations up to quintuples (CCSDTQ5). We find the need to add triple excitations for an accuracy of 0.01eV/electron beyond rs = 0.5 a0 . Quadruple excitations start being significant past rs = 3 a0 . At rs = 5 a0 , CCSD gives a correlation energy with a 16% error and CCSDT is in error by 2% compared to the CCSDTQ5 result. CCSDTQ5 gives an energy in agreement with full configuration interaction quantum Monte Carlo results.

Description

Keywords

physics.chem-ph, physics.chem-ph, cond-mat.str-el

Journal Title

Journal of Chemical Physics

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

147

Publisher

AIP
Sponsorship
Royal Society (uf110161)
EPSRC (1502865)
Royal Society (UF160398)
Engineering and Physical Sciences Research Council (EP/L015552/1)
- ARCHER UK National Supercomputing Service (http://www.archer.ac.uk) and UK Research Data Facility (http://www.archer.ac.uk/documentation/rdf-guide) under ARCHER leadership grant e507. - Alex J W Thom: Royal Society under grant UF110161 - Verena A Neufeld: EPSRC Centre for Doctoral Training in Computational Methods for Materials Science under grant EP/L015552/1
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