P Mitev et al 2006 Modelling Simul. Mater. Sci. Eng. 14 721 doi:10.1088/0965-0393/14/4/013
P Mitev1, G A Evangelakis1 and Efthimios Kaxiras2,3
Show affiliationsWe present an approach for deriving embedded atom method energy functionals which employs a faithful representation of the valence electron that reproduces ab initio electronic structure calculations. This approach offers the possibility of improved accuracy and versatility over existing methods. Moreover, the approach has a distinct advantage for coupling to more accurate methods in the context of multiscale schemes. The embedding function is based on first breaking down the electronic density to individual atomic contributions and then designing an interatomic function which captures the interaction between the atomic contributions towards formation of the interatomic bonds. We use Al as a prototypical metallic solid to illustrate the application of the method and we employ density functional theory (DFT) to calculate the electronic charge densities and energies for determining the values of fitting parameters. We validate the approach by reproducing adequately experimental data for the cohesive energy, bulk modulus, elastic constants and dynamical properties at finite temperatures, obtained by molecular dynamics simulations.
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
71.20.Gj Other metals and alloys
61.50.Lt Crystal binding; cohesive energy
61.50.Ah Theory of crystal structure, crystal symmetry; calculations and modeling
Issue 4 (June 2006)
Received 28 September 2005, in final form 29 March 2006
Published 15 May 2006
A Corrigendum for this article has been published in 2007 Modelling Simul. Mater. Sci. Eng. 15 691
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methods in electronic structure calculations