Journal article
Range-Separated Brueckner Coupled Cluster Doubles Theory
Physical Review Letters, Vol.112(13), p.133002
04/2014
DOI: 10.1103/PhysRevLett.112.133002
PMID: 24745412
Abstract
We introduce a range-separation approximation to coupled cluster doubles (CCD) theory that successfully overcomes limitations of regular CCD when applied to the uniform electron gas. We combine the short-range ladder channel with the long-range ring channel in the presence of a Bruckner renormalized one-body interaction and obtain ground-state energies with an accuracy of 0.001 a.u./electron across a wide range of density regimes. Our scheme is particularly useful in the low-density and strongly correlated regimes, where regular CCD has serious drawbacks. Moreover, we cure the infamous overcorrelation of approaches based on ring diagrams (i.e., the particle-hole random phase approximation). Our energies are further shown to have appropriate basis set and thermodynamic limit convergence, and overall this scheme promises energetic properties for realistic periodic and extended systems which existing methods do not possess.
Details
- Title: Subtitle
- Range-Separated Brueckner Coupled Cluster Doubles Theory
- Creators
- James J ShepherdThomas M HendersonGustavo E Scuseria
- Resource Type
- Journal article
- Publication Details
- Physical Review Letters, Vol.112(13), p.133002
- DOI
- 10.1103/PhysRevLett.112.133002
- PMID
- 24745412
- NLM abbreviation
- Phys Rev Lett
- ISSN
- 0031-9007
- eISSN
- 1079-7114
- Language
- English
- Date published
- 04/2014
- Academic Unit
- Chemistry
- Record Identifier
- 9983985712602771
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