Journal article
Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction
Journal of Chemical Physics, Vol.144(9), pp.094112-094112
2016
DOI: 10.1063/1.4942770
PMID: 26957162
Abstract
Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.
Details
- Title: Subtitle
- Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction
- Creators
- James J ShepherdThomas M HendersonGustavo E Scuseria
- Resource Type
- Journal article
- Publication Details
- Journal of Chemical Physics, Vol.144(9), pp.094112-094112
- DOI
- 10.1063/1.4942770
- PMID
- 26957162
- NLM abbreviation
- J Chem Phys
- ISSN
- 0021-9606
- eISSN
- 1089-7690
- Grant note
- DOI: 10.13039/501100000700, name: Royal Commission for the Exhibition of 1851, award: s523; DOI: 10.13039/100000015, name: U.S. Department of Energy, award: DE-FG02-04ER15523; DOI: 10.13039/100000928, name: Welch Foundation, award: C-0036
- Language
- English
- Date published
- 2016
- Academic Unit
- Chemistry
- Record Identifier
- 9983985883602771
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