An efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations

Abstract

We introduce a simple but efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations. By evaluating the thermodynamic grand potential instead of the ground state total energy, we greatly reduce the sampling errors caused by twist-dependent fluctuations in the particle number. We apply this method to the electron gas and to metallic lithium, aluminum, and solid atomic hydrogen. We show that, even when using a small number of twists, grand-canonical twist averaging of the grand potential produces better estimates of ground state energies than the widely used canonical twist-averaging approach.

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• 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
• Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo
• Correlation energy of the spin-polarized electron liquid by quantum Monte Carlo