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Title: Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo

Abstract

Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this paper, we explore alternatives to reduce the memory usage of splined orbitals without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. Finally, for production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.

Authors:
 [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1423013
Alternate Identifier(s):
OSTI ID: 1418079
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 4; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; interpolation; Monte Carlo methods; programming languages; density functional theory; catalysis

Citation Formats

Krogel, Jaron T., and Reboredo, Fernando A. Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo. United States: N. p., 2018. Web. doi:10.1063/1.4994817.
Krogel, Jaron T., & Reboredo, Fernando A. Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo. United States. doi:10.1063/1.4994817.
Krogel, Jaron T., and Reboredo, Fernando A. Thu . "Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo". United States. doi:10.1063/1.4994817. https://www.osti.gov/servlets/purl/1423013.
@article{osti_1423013,
title = {Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo},
author = {Krogel, Jaron T. and Reboredo, Fernando A.},
abstractNote = {Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this paper, we explore alternatives to reduce the memory usage of splined orbitals without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. Finally, for production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.},
doi = {10.1063/1.4994817},
journal = {Journal of Chemical Physics},
number = 4,
volume = 148,
place = {United States},
year = {2018},
month = {1}
}

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Free Publicly Available Full Text
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Figures / Tables:

FIG. 1 FIG. 1: (Color online) Centered cardinal B-splines from degree 0 to the infinite limit (a). A cubic B-spline basis generated by translation of the cardinal B-spline (b). Units are arbitrary in each case.

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.