Interatomic interactions in the effective-medium theory

dc.contributorAalto Universityen
dc.contributor.authorJacobsen, K. W.
dc.contributor.authorNorskov, J. K.
dc.contributor.authorPuska, Martti J.
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.description.abstractAn expression is derived for the total energy of a system of interacting atoms based on an ansatz for the total electron density of the system as a superposition of atom densities taken from calculations for the atoms embedded in a homogeneous electron gas. This leads to an expression for the interaction energy in terms of the embedding energy of the atoms in a homogeneous electron gas, and corrections accounting, for instance, for the d-d hybridization in the transition metals. The density of the homogeneous electron gas is chosen as the average of the density from the surrounding atoms. Due to the variational property of the total-energy functional, the errors in the interaction energy are second order in the deviation of the ansatz density from the true ground-state value. The applicability of the approach is illustrated by calculations of the cohesive properties of some simple metals and all the 3d transition metals. The interaction energy can be expressed in a form simple enough to allow calculations for low-symmetry systems and is very well suited for simulations of time-dependent and finite-temperature problems. Preliminary results for the phonon-dispersion relations and the surface energies and relaxations for Al are used to illustrate the versatility of the approach. The division of the total energy into a density-dependent part, an electrostatic ‘‘pair-potential’’ part, and a hybridization part provides a very simple way of understanding a number of these phenomena.en
dc.description.versionPeer revieweden
dc.identifier.citationJacobsen, K. W. & Norskov, J. K. & Puska, Martti J. 1987. Interatomic interactions in the effective-medium theory. Physical Review B. Volume 35, Issue 14. 7423-7442. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.35.7423.en
dc.identifier.issn1550-235X (electronic)
dc.publisherAmerican Physical Society (APS)en
dc.relation.ispartofseriesPhysical Review Ben
dc.relation.ispartofseriesVolume 35, Issue 14
dc.rights© 1987 American Physical Society (APS). This is the accepted version of the following article: Jacobsen, K. W. & Norskov, J. K. & Puska, Martti J. 1987. Interatomic interactions in the effective-medium theory. Physical Review B. Volume 35, Issue 14. 7423-7442. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.35.7423, which has been published in final form at
dc.rights.holderAmerican Physical Society (APS)
dc.subject.keywordeffective-medium theoryen
dc.subject.keyworddensity functional theoryen
dc.subject.keywordinteracting atomsen
dc.titleInteratomic interactions in the effective-medium theoryen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.versionFinal published versionen
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