• Accepted Paper

Good- Γ numbers: A shell-optimized route to the thermodynamic limit in quantum Monte Carlo calculations of the high-density two-dimensional electron gas

S. Azadi, T. D. Kühne, A. Principi, and M. S. Bahramy

APS Open Sci. - Accepted 19 October, 2026

DOI: https://doi.org/10.1103/2l4w-tl87

Abstract

Single-particle finite-size errors remain a central obstacle in quantum Monte Carlo (QMC) simulations of periodic systems, conventionally reduced via twist averaging (TA). Here we introduce Good-Γ (GG) particle numbers as system sizes N at which the Γ-point Hartree–Fock (HF) energy of the high-density two-dimensional uniform electron gas (2D UEG) lies anomalously close to its thermodynamic-limit (TL) value. All results in this work concern the 2D UEG in its high-density Fermi-liquid regime, rs=1–4. We systematically investigate the kinetic- and exchange-energy errors, ΔKE(N) and ΔEX(N), that underlie this one-body finite-size-error cancellation across four densities and both spin polarizations. We then compare diffusion Monte Carlo (DMC) energies extrapolated to the TL from GG-N sequences against twist-averaged extrapolations at the same densities and polarizations, finding agreement to within a fraction of a millihartree in every case, independent of whether a 1/N or an N−5/4 extrapolation form is used.

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