MVPACK: A package to calculate energy levels and magnetic properties of high nuclearity mixed valence clusters

J. J. Borrás-Almenar; S. Cardona-Serra; J. M. Clemente-Juan; E. Coronado; A. V. Palii; B. S. Tsukerblat

doi:10.1002/jcc.21400

MVPACK: A package to calculate energy levels and magnetic properties of high nuclearity mixed valence clusters

J. J. Borrás-Almenar, S. Cardona-Serra, J. M. Clemente-Juan, E. Coronado, A. V. Palii, B. S. Tsukerblat

Department of Chemistry

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

23 Scopus citations

Abstract

We present a FORTRAN code based on a new powerful and efficient computational approach to solve the double exchange problem for high-nuclearity MV clusters containing arbitrary number of localized spins and itinerant electrons. We also report some examples in order to show the possibilities of the program.

Original language	English
Pages (from-to)	1321-1332
Number of pages	12
Journal	Journal of Computational Chemistry
Volume	31
Issue number	6
DOIs	https://doi.org/10.1002/jcc.21400
State	Published - 30 Apr 2010

Keywords

Double-exchange
Electron delocalization
Heisenberg exchange
Magnetic properties
Mixed-valence compounds
Molecular magnetism
Software

ASJC Scopus subject areas

General Chemistry
Computational Mathematics

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10.1002/jcc.21400

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title = "MVPACK: A package to calculate energy levels and magnetic properties of high nuclearity mixed valence clusters",

abstract = "We present a FORTRAN code based on a new powerful and efficient computational approach to solve the double exchange problem for high-nuclearity MV clusters containing arbitrary number of localized spins and itinerant electrons. We also report some examples in order to show the possibilities of the program.",

keywords = "Double-exchange, Electron delocalization, Heisenberg exchange, Magnetic properties, Mixed-valence compounds, Molecular magnetism, Software",

author = "Borr{\'a}s-Almenar, {J. J.} and S. Cardona-Serra and Clemente-Juan, {J. M.} and E. Coronado and Palii, {A. V.} and Tsukerblat, {B. S.}",

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AU - Borrás-Almenar, J. J.

AU - Cardona-Serra, S.

AU - Clemente-Juan, J. M.

AU - Coronado, E.

AU - Palii, A. V.

AU - Tsukerblat, B. S.

PY - 2010/4/30

Y1 - 2010/4/30

N2 - We present a FORTRAN code based on a new powerful and efficient computational approach to solve the double exchange problem for high-nuclearity MV clusters containing arbitrary number of localized spins and itinerant electrons. We also report some examples in order to show the possibilities of the program.

AB - We present a FORTRAN code based on a new powerful and efficient computational approach to solve the double exchange problem for high-nuclearity MV clusters containing arbitrary number of localized spins and itinerant electrons. We also report some examples in order to show the possibilities of the program.

KW - Double-exchange

KW - Electron delocalization

KW - Heisenberg exchange

KW - Magnetic properties

KW - Mixed-valence compounds

KW - Molecular magnetism

KW - Software

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DO - 10.1002/jcc.21400

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MVPACK: A package to calculate energy levels and magnetic properties of high nuclearity mixed valence clusters

Abstract

Keywords

ASJC Scopus subject areas

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