Imperial College London

Matthew Foulkes

Faculty of Natural SciencesDepartment of Physics

Professor of Physics
 
 
 
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Contact

 

+44 (0)20 7594 7607wmc.foulkes Website

 
 
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Assistant

 

Mrs Carolyn Dale +44 (0)20 7594 7579

 
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Location

 

810Blackett LaboratorySouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Azadi:2019:10.1103/PhysRevB.100.245142,
author = {Azadi, S and Foulkes, WMC},
doi = {10.1103/PhysRevB.100.245142},
journal = {Physical Review B: Condensed Matter and Materials Physics},
title = {Efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations},
url = {http://dx.doi.org/10.1103/PhysRevB.100.245142},
volume = {100},
year = {2019}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - We introduce a simple but efficient method for grand-canonical twistaveraging 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.
AU - Azadi,S
AU - Foulkes,WMC
DO - 10.1103/PhysRevB.100.245142
PY - 2019///
SN - 1098-0121
TI - Efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations
T2 - Physical Review B: Condensed Matter and Materials Physics
UR - http://dx.doi.org/10.1103/PhysRevB.100.245142
UR - http://arxiv.org/abs/1910.06814v1
UR - http://hdl.handle.net/10044/1/75606
VL - 100
ER -