- Accepted Paper
Good- numbers: A shell-optimized route to the thermodynamic limit in quantum Monte Carlo calculations of the high-density two-dimensional electron gas
APS Open Sci. - Accepted 19 October, 2026
DOI: https://doi.org/10.1103/2l4w-tl87
APS Open Sci. - Accepted 19 October, 2026
DOI: https://doi.org/10.1103/2l4w-tl87
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- (GG) particle numbers as system sizes at which the -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, –. We systematically investigate the kinetic- and exchange-energy errors, and , 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- 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 or an extrapolation form is used.
If the author has provided any supplemental materials with this article they will be available upon publication of the version of record.