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

被引：15
|
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.
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页数：8
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