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:
-
- 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)
- 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. https://doi.org/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. https://doi.org/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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Figures / Tables:
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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Works referencing / citing this record:
An efficient hybrid orbital representation for quantum Monte Carlo calculations
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QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
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An efficient hybrid orbital representation for quantum Monte Carlo calculations
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Figures / Tables found in this record:
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