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Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure

Motta, Mario and Zhang, Shiwei and Chan, Garnet Kin-Lic (2019) Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure. Physical Review B, 100 (4). Art. No. 045127. ISSN 2469-9950. doi:10.1103/PhysRevB.100.045127.

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We describe how to incorporate symmetries of the Hamiltonian into auxiliary-field quantum Monte Carlo (AFQMC) calculations. Focusing on the case of Abelian symmetries, we show that the computational cost of most steps of an AFQMC calculation is reduced by N^(-1)_k, where N_k is the number of irreducible representations of the symmetry group. We apply the formalism to a molecular system as well as to several crystalline solids. In the latter case, the lattice translational group provides increasing savings as the number of k points is increased, which is important in enabling calculations that approach the thermodynamic limit. The extension to non-Abelian symmetries is briefly discussed.

Item Type:Article
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URLURL TypeDescription Paper
Motta, Mario0000-0003-1647-9864
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2019 American Physical Society. Received 5 May 2019; published 19 July 2019. M.M. acknowledges Q. Sun and J. McClain for assistance and discussions regarding ES calculations for crystalline solids. This work was supported by the US Department of Energy (DOE), Office of Science (via Grant No. SC0019390 to G.K.-L.C.). S.Z. acknowledges support from DOE (Grant No. DE-SC0001303). Additional software developments for Hamiltonian symmetries implemented in pyscf were supported by the US National Science Foundation (Grant No. 1657286). Computations were carried out at facilities supported by the US Department of Energy, National Energy Research Scientific Computing Center (NERSC), at facilities supported by the Scientific Computing Core at the Flatiron Institute, at the Pauling cluster at the California Institute of Technology, and at the Storm and SciClone Clusters at the College of William and Mary. The Flatiron Institute is a division of the Simons Foundation.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0019390
Department of Energy (DOE)DE-SC0001303
Simons FoundationUNSPECIFIED
Issue or Number:4
Record Number:CaltechAUTHORS:20190528-084827523
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:95805
Deposited By: Tony Diaz
Deposited On:28 May 2019 16:16
Last Modified:16 Nov 2021 17:15

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