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

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

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	8
Journal	Physical Review B
Volume	56
Issue number	4
Publication status	Published - 15 Jul 1997

Keywords

NON-METALLIC CRYSTALS
POINT-DEFECTS
DISTORTION

Cite this

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title = "Electronic-structure multiconfiguration calculation of a small cluster embedded in a local-density approximation 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.",

keywords = "NON-METALLIC CRYSTALS, POINT-DEFECTS, DISTORTION",

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

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T1 - Electronic-structure multiconfiguration calculation of a small cluster embedded in a local-density approximation host

AU - Abarenkov, I V

AU - Bulatov, V L

AU - Godby, R

AU - Heine, V

AU - Payne, M C

AU - Souchko, P V

AU - Titov, A V

AU - Tupitsyn, I I

PY - 1997/7/15

Y1 - 1997/7/15

N2 - 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.

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.

KW - NON-METALLIC CRYSTALS

KW - POINT-DEFECTS

KW - DISTORTION

M3 - Article

SN - 2469-9950

VL - 56

SP - 1743

EP - 1750

JO - Physical Review B

JF - Physical Review B

IS - 4

ER -