Reducing the complexity of finite-temperature auxiliary-field quantum Monte Carlo

Gilbreth, C. N.; Jensen, S.; Alhassid, Y.

doi:10.1016/j.cpc.2021.107952

Reducing the complexity of finite-temperature auxiliary-field quantum Monte Carlo

Journal Article · Wed Mar 17 00:00:00 EDT 2021 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2021.107952· OSTI ID:1849345

^[1]; Jensen, S. ^[2]; Alhassid, Y. ^[2]

University of Washington, Seattle, WA (United States); OSTI
Yale University, New Haven, CT (United States)

The auxiliary-field quantum Monte Carlo (AFMC) method is a powerful and widely used technique for ground-state and finite-temperature simulations of quantum many-body systems. Here we introduce several algorithmic improvements for finite-temperature AFMC calculations of dilute fermionic systems that reduce the computational complexity of most parts of the algorithm. This is principally achieved by reducing the number of single-particle states that contribute at each configuration of the auxiliary fields to a number that is of the order of the number of fermions. Our methods are applicable for both the canonical and grand-canonical ensembles. We demonstrate the reduced computational complexity of the methods for the homogeneous unitary Fermi gas.

View Accepted Manuscript (DOE)

Research Organization:: University of Washington, Seattle, WA (United States); Yale University, New Haven, CT (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; FG02-00ER41132; FG02-91ER40608; SC0019521

OSTI ID:: 1849345

Alternate ID(s):: OSTI ID: 1782011

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 264; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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