R Gaudoin et al 2002 J. Phys.: Condens. Matter 14 8787 doi:10.1088/0953-8984/14/38/303
Ab initio calculations of the cohesive energy and the bulk modulus of aluminium
R Gaudoin1, W M C Foulkes1 and G Rajagopal2,3
Show affiliationsTo 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.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 38 (30 September 2002)
Received 3 July 2002
Published 12 September 2002
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Ab initio calculations of the cohesive energy and the bulk modulus of aluminium
R Gaudoin et al 2002 J. Phys.: Condens. Matter 14 8787
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