Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 147, Issue 19, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5003794
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Funding
- EPSRC Centre for Doctoral Training in Computational Methods for Materials Science [EP/L015552/1]
- Royal Society [UF110161]
- ARCHER UK National Supercomputing Service under ARCHER Leadership project [e507]
- Engineering and Physical Sciences Research Council [1502865] Funding Source: researchfish
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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 r(s) = 0.5 a(0) and r(s) = 5 a(0), 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 0.01 eV/electron beyond r(s) = 0.5 a(0). Quadruple excitations start being significant past r(s) = 3 a(0). At r(s) = 5 a(0), CCSD gives a correlation energy with a 16% error and coupled cluster singles doubles and triples is in error by 2% compared to the CCSDTQ5 result. CCSDTQ5 gives an energy in agreement with full configuration interaction quantum Monte Carlo results. Published by AIP Publishing.
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