Ab initio calculations of the cohesive energy and the bulk modulus of
aluminium

doi:10.1088/0953-8984/14/38/303

Ab initio calculations of the cohesive energy and the bulk modulus of aluminium

R Gaudoin et al 2002 J. Phys.: Condens. Matter 14 8787-8793 doi: 10.1088/0953-8984/14/38/303

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R Gaudoin¹, W M C Foulkes¹ and G Rajagopal^2,3
¹ CMTH Group, Blackett Laboratory, Imperial College of Science, Technology and Medicine, Prince Consort Road, London SW7 2BW, UK
² TCM Group, Cavendish Laboratory, Cambridge University, Madingley Road, Cambridge CB3 0HE, UK
³ Current address: Bioinformatics Institute, 30 Medical Drive, Level 1, IMCB Building, Singapore 117609.

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.

Print publication: 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

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