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Ab initio calculations of the cohesive energy and the bulk modulus of aluminium
File(s)
Author(s)
Gaudoin, R
WMC, Foulkes
Rajagopal, G
Type
Journal Article
Abstract
To date there have been few attempts to calculate bulk properties such as the cohesive energy or the bulk modulus of metals using Monte Carlo (MC) methods. We present a variational MC calculation for aluminium and find that methods used to deal with finite-size effects work just as well as for insulators, despite the presence of a Fermi surface. However, the large statistical uncertainties are a problem when evaluating the bulk modulus.
Date Issued
2002-09-30
Citation
J PHYS-CONDENS MAT, 2002, 14 (38), pp.8787-8793
URI
URL
DOI
ISSN
0953-8984
Publisher
IOP PUBLISHING LTD
Start Page
8787
End Page
8793
Journal / Book Title
J PHYS-CONDENS MAT
Volume
14
Issue
38
Copyright Statement
© 2002 IOP Publishing Ltd
License URL
Identifier
PII: S0953-8984(02)39111-2
Source Volume Number
14
Subjects
QUANTUM MONTE-CARLO
SYSTEMS
PSEUDOPOTENTIALS
ELECTRON
LITHIUM
DIAMOND
POINTS
SOLIDS
Publication Status
Published