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Title: Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting

Abstract

We investigate the use of interpolative separable density fitting (ISDF) as a means to reduce the memory bottleneck in auxiliary field quantum Monte Carlo (AFQMC) simulations of real materials in Gaussian basis sets. Here, we find that ISDF can reduce the memory scaling of AFQMC simulations from O(M 4) to O(M 2) . We test these developments by computing the structural properties of carbon in the diamond phase, comparing to results from existing computational methods and experiment. (LLNL-JRNL-759024)

Authors:
ORCiD logo [1];  [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1512589
Alternate Identifier(s):
OSTI ID: 1493126
Report Number(s):
LLNL-JRNL-759024
Journal ID: ISSN 1549-9618
Grant/Contract Number:  
AC05-00OR22725; AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 15; Journal Issue: 1; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING

Citation Formats

Malone, Fionn D., Zhang, Shuai, and Morales, Miguel A. Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting. United States: N. p., 2018. Web. doi:10.1021/acs.jctc.8b00944.
Malone, Fionn D., Zhang, Shuai, & Morales, Miguel A. Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting. United States. doi:10.1021/acs.jctc.8b00944.
Malone, Fionn D., Zhang, Shuai, and Morales, Miguel A. Wed . "Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting". United States. doi:10.1021/acs.jctc.8b00944. https://www.osti.gov/servlets/purl/1512589.
@article{osti_1512589,
title = {Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting},
author = {Malone, Fionn D. and Zhang, Shuai and Morales, Miguel A.},
abstractNote = {We investigate the use of interpolative separable density fitting (ISDF) as a means to reduce the memory bottleneck in auxiliary field quantum Monte Carlo (AFQMC) simulations of real materials in Gaussian basis sets. Here, we find that ISDF can reduce the memory scaling of AFQMC simulations from O(M4) to O(M2) . We test these developments by computing the structural properties of carbon in the diamond phase, comparing to results from existing computational methods and experiment. (LLNL-JRNL-759024)},
doi = {10.1021/acs.jctc.8b00944},
journal = {Journal of Chemical Theory and Computation},
number = 1,
volume = 15,
place = {United States},
year = {2018},
month = {12}
}

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