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Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition

Motta, Mario and Shee, James and Zhang, Shiwei and Chan, Garnet Kin-Lic (2019) Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition. Journal of Chemical Theory and Computation, 15 (6). pp. 3510-3521. ISSN 1549-9618.

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We describe an algorithm to reduce the cost of auxiliary-field quantum Monte Carlo (AFQMC) calculations for the electronic structure problem. The technique uses a nested low-rank factorization of the electron repulsion integral (ERI). While the cost of conventional AFQMC calculations in Gaussian bases scales as O(N^4), where N is the size of the basis, we show that ground-state energies can be computed through tensor decomposition with reduced memory requirements and subquartic scaling. The algorithm is applied to hydrogen chains and square grids, water clusters, and hexagonal BN. In all cases, we observe significant memory savings and, for larger systems, reduced, subquartic simulation time.

Item Type:Article
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URLURL TypeDescription Paper
Motta, Mario0000-0003-1647-9864
Shee, James0000-0001-8333-8151
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2019 American Chemical Society. Received: October 3, 2018; Published: May 15, 2019. M.M. and G.K.C. were supported by the U.S. NSF (Grant No. 1665333). S.Z. acknowledges support from DOE (Grant No. DE-SC0001303). Additional software developments for the AFQMC and PySCF periodic calculations were supported by U.S. NSF (Grant No. 1657286). Computations were carried out on facilities supported by the National Energy Research Scientific Computing Center (NERSC), on facilities supported by the Scientific Computing Core at the Flatiron Institute, a division of the Simons Foundation, on the Pauling cluster at the California Institute of Technology, and on the Storm and SciClone Clusters at the College of William and Mary. M.M. acknowledges Narbe Mardirossian, Yuliya Gordiyenko and Qiming Sun for useful discussion about electronic structure calculations for H_2O clusters and BN.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0001303
Record Number:CaltechAUTHORS:20181105-092124039
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Official Citation:Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition. Mario Motta, James Shee, Shiwei Zhang, and Garnet Kin-Lic Chan. Journal of Chemical Theory and Computation 2019 15 (6), 3510-3521. DOI: 10.1021/acs.jctc.8b00996
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:90634
Deposited By: Tony Diaz
Deposited On:06 Nov 2018 17:35
Last Modified:11 Jun 2019 18:52

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