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

6533b7ddfe1ef96bd1273f1d

RESEARCH PRODUCT

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

Eugenio Coronado Salvador Cardona-serra Andrew Palii Boris Tsukerblat Juan J. Borrás-almenar Juan M. Clemente-juan

subject

Valence (chemistry)Spins Condensed matter physics Chemistry Fortran Electron delocalization 02 engineering and technology General Chemistry Electron 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Computational physics Computational Mathematics 0210 nano-technology computer computer.programming_language

description

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.

year	journal	country	edition	language
2010-01-02	Journal of computational chemistry

10.1002/jcc.21400 https://pubmed.ncbi.nlm.nih.gov/20044799

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