Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo

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 time step and sh...

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Bibliographic Details
Published in:The Journal of chemical physics 2016-03, Vol.144 (9), p.094110-094110
Main Authors: Vigor, W. A., Spencer, J. S., Bearpark, M. J., Thom, A. J. W.
Format: Article
Language:English
Subjects:
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
Error analysis
HARTREE-FOCK METHOD
HILBERT SPACE
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Molecular orbitals
MONTE CARLO METHOD
NUCLEAR PHYSICS AND RADIATION PHYSICS
Parameters
Physics
Sampling
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Summary: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 time step 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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4943113