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

Research output: Contribution to journalArticlepeer-review

21 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 languageEnglish
Pages (from-to)1321-1332
Number of pages12
JournalJournal of Computational Chemistry
Volume31
Issue number6
DOIs
StatePublished - 30 Apr 2010

Keywords

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

ASJC Scopus subject areas

  • Chemistry (all)
  • Computational Mathematics

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