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

doi:10.1103/PhysRevB.56.1743

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

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

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 language	English
Pages (from-to)	1743-1750
Number of pages	7
Journal	Physical Review B
Volume	56
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevB.56.1743
Publication status	Published - 15 Jul 1997

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Cite this

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title = "Electronic structure multiconfiguration calculation of a small cluster embedded in an LDA host",

abstract = "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.",

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

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AU - Abarenkov, I.V.

AU - Bulatov, V.L.

AU - Godby, R.W.

AU - Heine, V.

AU - Souchko, P.A.

AU - Titov, A.V.

AU - Tupitsyn, I.I.

AU - Payne, M.C.

PY - 1997/7/15

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AB - 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.

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