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

Abarenkov, I.V., Bulatov, V.L., Godby, R.W., Heine, V., Payne, M.C., Souchko, P.A., Titov, A.V. and Tupitsyn, I.I. (1997) Electronic structure multiconfiguration calculation of a small cluster embedded in an LDA host. Physical Review B, 56 (4). pp. 1743-1750. ISSN 1098-0121

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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.

Item Type: Article
Copyright, Publisher and Additional Information: © 1997 American Physical Society. Published in Physical Review B and uploaded in accordance with the publisher's self archiving policy.
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 29 Sep 2008 09:56
Last Modified: 29 Sep 2008 16:41
Published Version: http://link.aps.org/abstract/PRB/v56/p1743
Status: Published
Publisher: American Physical Society
Refereed: Yes
Identification Number: 10.1103/PhysRevB.56.1743
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/3999

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