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

被引：16

作者：

Azadi, Sam ^{[1
,2
]}

Foulkes, W. M. C. ^{[2
]}

机构：

[1] Kings Coll London, Dept Phys, London WC2R 2LS, England

[2] Imperial Coll London, Dept Phys, South Kensington Campus, London SW7 2AZ, England

来源：

PHYSICAL REVIEW B | 2019年 / 100卷 / 24期

基金：

英国工程与自然科学研究理事会;

关键词：

WAVE-FUNCTIONS; POINTS;

D O I：

10.1103/PhysRevB.100.245142

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：8

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