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, and I. I. Tupitsyn
Phys. Rev. B 56, 1743 – Published 15 July 1997
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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.

  • Received 14 November 1996

DOI:https://doi.org/10.1103/PhysRevB.56.1743

©1997 American Physical Society

Authors & Affiliations

I. V. Abarenkov

  • Department of Theoretical Physics, St. Petersburg State University, Petrodvoretz, St. Petersburg 198904, Russia

V. L. Bulatov

  • Atomistic Simulation Group, Department of Materials, Imperial College, London SW7 2BP, United Kingdom

R. Godby

  • Department of Physics, University of York, York YO1 5DD, United Kingdom

V. Heine and M. C. Payne

  • Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom

P. V. Souchko

  • Department of Theoretical Physics, St. Petersburg State University, Petrodvoretz, St. Petersburg 198904, Russia

A. V. Titov

  • St. Petersburg Institute for Nuclear Physics, Gatchina, St. Petersburg 188350, Russia

I. I. Tupitsyn

  • Department of Theoretical Physics, St. Petersburg State University, Petrodvoretz, St. Petersburg 198904, Russia

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Issue

Vol. 56, Iss. 4 — 15 July 1997

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