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Title: Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application

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.

Authors:
;  [1];  [2];  [3];  [4];  [1];  [4];  [1];  [5]
  1. University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW (United Kingdom)
  2. Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart (Germany)
  3. Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)
  4. (United Kingdom)
  5. (Germany)
Publication Date:
OSTI Identifier:
22415763
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; BERYLLIUM; CONFIGURATION INTERACTION; DENSITY MATRIX; DIMERS; EFFICIENCY; GAIN; MONTE CARLO METHOD; PERFORMANCE; STOCHASTIC PROCESSES; WAVE FUNCTIONS

Citation Formats

Blunt, N. S., E-mail: nsb37@cam.ac.uk, Kersten, J. A. F., Smart, Simon D., Spencer, J. S., Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ, Booth, George H., Department of Physics, King’s College London, Strand, London WC2R 2LS, Alavi, Ali, and Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart. Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application. United States: N. p., 2015. Web. doi:10.1063/1.4920975.
Blunt, N. S., E-mail: nsb37@cam.ac.uk, Kersten, J. A. F., Smart, Simon D., Spencer, J. S., Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ, Booth, George H., Department of Physics, King’s College London, Strand, London WC2R 2LS, Alavi, Ali, & Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart. Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application. United States. doi:10.1063/1.4920975.
Blunt, N. S., E-mail: nsb37@cam.ac.uk, Kersten, J. A. F., Smart, Simon D., Spencer, J. S., Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ, Booth, George H., Department of Physics, King’s College London, Strand, London WC2R 2LS, Alavi, Ali, and Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart. Thu . "Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application". United States. doi:10.1063/1.4920975.
@article{osti_22415763,
title = {Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application},
author = {Blunt, N. S., E-mail: nsb37@cam.ac.uk and Kersten, J. A. F. and Smart, Simon D. and Spencer, J. S. and Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ and Booth, George H. and Department of Physics, King’s College London, Strand, London WC2R 2LS and Alavi, Ali and Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart},
abstractNote = {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.},
doi = {10.1063/1.4920975},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}