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Title: An efficient hybrid orbital representation for quantum Monte Carlo calculations

Abstract

The scale and complexity of the quantum system to which real-space quantum Monte Carlo (QMC) can be applied in part depends on the representation and memory usage of the trial wavefunction. B-splines, the computationally most efficient basis set, can have memory requirements exceeding the capacity of a single computational node. This situation has traditionally forced a difficult choice of either using slow internode communication or a potentially less accurate but smaller basis set such as Gaussians. In this paper, we introduce a hybrid representation of the single particle orbitals that combine a localized atomic basis set around atomic cores and B-splines in the interstitial regions to reduce the memory usage while retaining the high speed of evaluation and either retaining or increasing overall accuracy. We present a benchmark calculation for NiO demonstrating a superior accuracy while using only one eighth of the memory required for conventional B-splines. Finally, the hybrid orbital representation therefore expands the overall range of systems that can be practically studied with QMC.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [4]
  1. Argonne National Lab. (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility
  2. Stone Ridge Technology, Bel Air, MD (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences. Computational Sciences and Engineering Division
  4. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). HEDP Theory Dept.
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1470876
Alternate Identifier(s):
OSTI ID: 1467143; OSTI ID: 1467389; OSTI ID: 1470892; OSTI ID: 1473622
Report Number(s):
[SAND-2018-4780J]
[Journal ID: ISSN 0021-9606]
Grant/Contract Number:  
[NA0003525; AC02-06CH11357; AC05-00OR22725]
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
[ Journal Volume: 149; Journal Issue: 8]; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; Monte Carlo methods; computer interfaces; electronic structure; basis sets

Citation Formats

Luo, Ye, Esler, Kenneth P., Kent, Paul R. C., and Shulenburger, Luke. An efficient hybrid orbital representation for quantum Monte Carlo calculations. United States: N. p., 2018. Web. doi:10.1063/1.5037094.
Luo, Ye, Esler, Kenneth P., Kent, Paul R. C., & Shulenburger, Luke. An efficient hybrid orbital representation for quantum Monte Carlo calculations. United States. doi:10.1063/1.5037094.
Luo, Ye, Esler, Kenneth P., Kent, Paul R. C., and Shulenburger, Luke. Tue . "An efficient hybrid orbital representation for quantum Monte Carlo calculations". United States. doi:10.1063/1.5037094. https://www.osti.gov/servlets/purl/1470876.
@article{osti_1470876,
title = {An efficient hybrid orbital representation for quantum Monte Carlo calculations},
author = {Luo, Ye and Esler, Kenneth P. and Kent, Paul R. C. and Shulenburger, Luke},
abstractNote = {The scale and complexity of the quantum system to which real-space quantum Monte Carlo (QMC) can be applied in part depends on the representation and memory usage of the trial wavefunction. B-splines, the computationally most efficient basis set, can have memory requirements exceeding the capacity of a single computational node. This situation has traditionally forced a difficult choice of either using slow internode communication or a potentially less accurate but smaller basis set such as Gaussians. In this paper, we introduce a hybrid representation of the single particle orbitals that combine a localized atomic basis set around atomic cores and B-splines in the interstitial regions to reduce the memory usage while retaining the high speed of evaluation and either retaining or increasing overall accuracy. We present a benchmark calculation for NiO demonstrating a superior accuracy while using only one eighth of the memory required for conventional B-splines. Finally, the hybrid orbital representation therefore expands the overall range of systems that can be practically studied with QMC.},
doi = {10.1063/1.5037094},
journal = {Journal of Chemical Physics},
number = [8],
volume = [149],
place = {United States},
year = {2018},
month = {8}
}

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