Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo

Annaberdiyev, Abdulgani; Ganesh, Panchapakesan; Krogel, Jaron T.

doi:10.1021/acs.jctc.4c00058

Title: Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo

Journal Article · 18 March 2024 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.4c00058 · OSTI ID:2329595

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Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

In this study, we propose an improved twist-averaging (TA) scheme for quantum Monte Carlo methods that use converged Kohn–Sham or Hartree–Fock orbitals as the reference. This TA technique is tailored to sample the Brillouin zone of magnetic metals, although it naturally extends to nonmagnetic (NM) conducting systems. The proposed scheme aims to reproduce the reference magnetization and achieves charge neutrality by construction, thus avoiding the large energy fluctuations and the postprocessing needed to correct the energies. It shows the most robust convergence of total energy and magnetism to the thermodynamic limit (TDL) when compared to four other TA schemes. Diffusion Monte Carlo applications are shown on NM Al and ferromagnetic α-Fe. The cohesive energy of Al in the TDL shows an excellent agreement with the experimental result. Furthermore, the magnetic moments in α-Fe exhibit rapid convergence with an increasing number of twists.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231; AC02-06CH11357

OSTI ID:: 2329595

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 7 Vol. 20; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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