Electronic-structure multiconfiguration calculation of a small cluster embedded in a local-density approximation host

I V Abarenkov, V L Bulatov, R Godby, V Heine, M C Payne, P V Souchko, A V Titov, I I Tupitsyn

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The present paper proposes a method for electronic-structure calculations on a type of system that cannot be handled by present methods. It considers a system where a multideterminant wave function is essential for an atom or a small cluster of atoms embedded in a large system, normally a solid, which can be treated by density-functional methods such as with the local-density approximation (LDA). A suitable example is a transition-metal atom in a semiconductor or MgO host. In this method the embedding potential for the cluster is generated from a LDA calculation but applied in a multiconfiguration calculation. The method and the concept of the embedding potential are validated by application to a simple system of a cluster Li2Mg2 of four pseudoatoms.

Original languageEnglish
Pages (from-to)1743-1750
Number of pages8
JournalPhysical Review B
Issue number4
Publication statusPublished - 15 Jul 1997



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