Electronic structure multiconfiguration calculation of a small cluster embedded in an LDA host

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

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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 pages7
JournalPhysical Review B
Issue number4
Publication statusPublished - 15 Jul 1997

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© 1997 American Physical Society. Published in Physical Review B and uploaded in accordance with the publisher's self archiving policy.

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