Journal article
Communication: Convergence of many-body wave-function expansions using a plane-wave basis in the thermodynamic limit
The Journal of chemical physics, Vol.145(3), pp.031104-031104
2016
DOI: 10.1063/1.4958461
PMID: 27448865
Abstract
Basis set incompleteness error and finite size error can manifest concurrently in systems for which the two effects are phenomenologically well-separated in length scale. When this is true, we need not necessarily remove the two sources of error simultaneously. Instead, the errors can be found and remedied in different parts of the basis set. This would be of great benefit to a method such as coupled cluster theory since the combined cost of nocc (6)nvirt (4) could be separated into nocc (6) and nvirt (4) costs with smaller prefactors. In this Communication, we present analysis on a data set due to Baardsen and co-workers, containing 2D uniform electron gas coupled cluster doubles energies for rs = 0.5, 1.0, and 2.0 a.u. at a wide range of basis set sizes and particle numbers. In obtaining complete basis set limit thermodynamic limit results, we find that within a small and removable error the above assertion is correct for this simple system. We then use this method to obtain similar results for the 3D electron gas at rs = 1.0, 2.0, and 5.0 a.u. and make comparison to the Ceperley-Alder quantum Monte Carlo results. This approach allows for the combination of methods which separately address finite size effects and basis set incompleteness error.
Details
- Title: Subtitle
- Communication: Convergence of many-body wave-function expansions using a plane-wave basis in the thermodynamic limit
- Creators
- James J Shepherd
- Resource Type
- Journal article
- Publication Details
- The Journal of chemical physics, Vol.145(3), pp.031104-031104
- DOI
- 10.1063/1.4958461
- PMID
- 27448865
- ISSN
- 0021-9606
- eISSN
- 1089-7690
- Grant note
- DOI: 10.13039/501100000700, name: Royal Commission for the Exhibition of 1851
- Language
- English
- Date published
- 2016
- Academic Unit
- Chemistry
- Record Identifier
- 9983985870602771
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