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

Mario Motta, Shiwei Zhang, and Garnet Kin-Lic Chan
Phys. Rev. B 100, 045127 – Published 19 July 2019

Abstract

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 Nk1, where Nk 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.

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  • Received 5 May 2019

DOI:https://doi.org/10.1103/PhysRevB.100.045127

©2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Mario Motta1, Shiwei Zhang2,3, and Garnet Kin-Lic Chan1

  • 1Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA
  • 2Center for Computational Quantum Physics, Flatiron Institute, New York, New York 10010, USA
  • 3Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795, USA

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Issue

Vol. 100, Iss. 4 — 15 July 2019

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