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:
-
- Argonne National Lab. (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility
- Stone Ridge Technology, Bel Air, MD (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences. Computational Sciences and Engineering Division
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). HEDP Theory Dept.
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); 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. https://doi.org/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. https://doi.org/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 = {Tue Aug 28 00:00:00 EDT 2018},
month = {Tue Aug 28 00:00:00 EDT 2018}
}
Web of Science
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