Correlation energies of the high-density spin-polarized electron gas to meV accuracy

Abstract

We present a novel combination of quantum Monte Carlo methods and a finite size extrapolation framework with which we calculate the thermodynamic limit of the exact correlation energy of the polarized electron gas at high densities to meV accuracy, $-40.44(5)$ and $-31.70(4)$ mHa at $r_{\mathrm{s}}=0.5$ and $1$, respectively. The fixed-node error is characterized and found to exceed $1$ mHa, and we show that the magnitude of the correlation energy of the polarized electron gas is underestimated by up to $6$ meV by the Perdew-Wang parametrization, for which we suggest improvements.

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• Towards efficient and accurate \emph{ab initio} solutions to periodic systems via transcorrelation and coupled cluster theory
• Exciting determinants in Quantum Monte Carlo: Loading the dice with fast, low memory weights
• Low-density Phase Diagram of the Three-Dimensional Electron Gas
• Itinerant-electron magnetism: the importance of many-body correlations
• A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures
• An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas
• Quasiparticle Effective Mass of the Three-Dimensional Fermi Liquid by Quantum Monte Carlo
• Exploiting fermion number in factorized decompositions of the electronic structure Hamiltonian
• Machine learning for a finite size correction in periodic coupled cluster theory calculations
• Correlation energy of the paramagnetic electron gas at the thermodynamic limit
• Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory
• Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
• Accurate Correlation Energy Functional for Uniform Electron Gas from an Interpolation Ansatz without Fitting Parameters
• Correlation energy of the spin-polarized electron liquid by quantum Monte Carlo