Direct evaluation via forced oscillation method of the electronic state density of sizable clusters

Direct evaluation via forced oscillation method of the electronic state density of sizable clusters

Metal clusters described in the framework of a simple tight binding model have been studied. Application of a dynamical approach (FOM), jointly with efficient storage of the sparse Hamiltonian matrix involved, is shown to allow direct evaluation of the electronic state density of sizable cubic‐symme...

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Veröffentlicht in:Journal of computational chemistry 2007-01, Vol.28 (2), p.584-593
Hauptverfasser: Conte, R., Arrighini, G. P., Guidotti, C.
Format: Artikel
Sprache:eng
Schlagworte:
BBBJ model
Computer Simulation
cubic clusters
Density
DOS
Electronics
Electrons
forced oscillator method
matrix storage strategy
Metals
Metals - chemistry
Models, Chemical
Nanostructures - chemistry
Oscillometry - methods
Quantum Theory
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Zusammenfassung:Metal clusters described in the framework of a simple tight binding model have been studied. Application of a dynamical approach (FOM), jointly with efficient storage of the sparse Hamiltonian matrix involved, is shown to allow direct evaluation of the electronic state density of sizable cubic‐symmetry aggregates. © 2006 Wiley Periodicals, Inc. J Comput Chem 28: 584–593, 2007
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.20501