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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• Low-density Phase Diagram of the Three-Dimensional Electron Gas
• Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases
• Quasiparticle Effective Mass of the Three-Dimensional Fermi Liquid by Quantum Monte Carlo
• The role of electron correlations in the electronic structure of putative Chern magnet TbMn${}_6$Sn${}_6$
• Electronic structure and optical properties of quantum crystals from first principles calculations in the Born-Oppenheimer approximation
• Correlation energy of the paramagnetic electron gas at the thermodynamic limit
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• Equation of state of atomic solid hydrogen by stochastic many-body wave function methods
• Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo
• GW space-time method: Energy band-gap of solid hydrogen
• Correlation energy of the spin-polarized electron liquid by quantum Monte Carlo