Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application
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Published version
Supporting information
Author(s)
Type
Journal Article
Abstract
We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and present stochastic efficiencies for a variety of both molecular and lattice systems. The algorithmic details of an efficient semi-stochastic implementation are presented, with particular consideration given to the effect that the adaptation has on parallel performance in FCIQMC. We further demonstrate the benefit for calculation of reduced density matrices in FCIQMC through replica sampling, where the semi-stochastic adaptation seems to have even larger efficiency gains. We then combine these ideas to produce explicitly correlated corrected FCIQMC energies for the beryllium dimer, for which stochastic errors on the order of wavenumber accuracy are achievable.
Date Issued
2015-05-14
Date Acceptance
2015-04-30
Citation
Journal of Chemical Physics, 2015, 142 (18)
ISSN
1089-7690
Publisher
American Institute of Physics (AIP)
Journal / Book Title
Journal of Chemical Physics
Volume
142
Issue
18
Copyright Statement
Copyright © 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 142, 184107 (2015) and may be found at http://scitation.aip.org/content/aip/journal/jcp/142/18/10.1063/1.4920975
Subjects
Science & Technology
Physical Sciences
Physics, Atomic, Molecular & Chemical
Physics
BERYLLIUM DIMER
CORRELATION CUSP
ALGORITHMS
ENERGY
TERMS
Publication Status
Published
Article Number
ARTN 184107