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Understanding and Improving the Efficiency of Full Configuration Interaction Quantum Monte Carlo
- Source :
- J. Chem. Phys. 144, 094110 (2016)
- Publication Year :
- 2016
-
Abstract
- Within Full Configuration Interaction Quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical error per particle sampling the space and per timestep and show there is a sizeable parameter regime where this is minimised. We find that this inefficiency increases sublinearly with Hilbert space size and can be reduced by localising the canonical Hartree--Fock molecular orbitals, suggesting that the choice of basis impacts the method beyond that of the sign problem.<br />Comment: 7 pages, 4 figures, Supplementary material available as 'Ancillary Files'
- Subjects :
- Physics - Chemical Physics
Subjects
Details
- Database :
- arXiv
- Journal :
- J. Chem. Phys. 144, 094110 (2016)
- Publication Type :
- Report
- Accession number :
- edsarx.1601.00865
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1063/1.4943113