An efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations
Materials Science
2020-01-01 v1 Statistical Mechanics
Chemical Physics
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.
Keywords
Cite
@article{arxiv.1910.06814,
title = {An efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations},
author = {Sam Azadi and W. M. C. Foulkes},
journal= {arXiv preprint arXiv:1910.06814},
year = {2020}
}