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DOE OSTI · 2329595

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

Annaberdiyev, Abdulgani·Ganesh, Panchapakesan·Krogel, Jaron T.
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Abstract

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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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY97 MATHEMATICS AND COMPUTING

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Annaberdiyev, Abdulgani, Ganesh, Panchapakesan, Krogel, Jaron T.. 2024-03-18. Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo. https://doi.org/10.1021/acs.jctc.4c00058

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