Imperial College London
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Matthew Foulkes

Faculty of Natural Sciences, Department of Physics

Professor of Physics
 
 
 
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Contact

 

wmc.foulkes Website

 
 
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Location

 

810Blackett LaboratorySouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Azadi:2015:10.1063/1.4922619,
author = {Azadi, S and Foulkes, WMC},
doi = {10.1063/1.4922619},
journal = {Journal of Chemical Physics},
title = {Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems},
url = {http://dx.doi.org/10.1063/1.4922619},
volume = {143},
year = {2015}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - We present a systematic and comprehensive study of finite-size effects in diffusion quantum Monte Carlo calculations of metals. Several previously introduced schemes for correcting finite-size errors are compared for accuracy and efficiency, and practical improvements are introduced. In particular, we test a simple but efficient method of finite-size correction based on an accurate combination of twist averaging and density functional theory. Our diffusion quantum Monte Carlo results for lithium and aluminum, as examples of metallic systems, demonstrate excellent agreement between all of the approaches considered.
AU  - Azadi,S
AU  - Foulkes,WMC
DO  - 10.1063/1.4922619
PY  - 2015///
SN  - 1089-7690
TI  - Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/1.4922619
UR  - http://hdl.handle.net/10044/1/23966
VL  - 143
ER  -
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