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

Autor: BORRÁS-ALMENAR, J. J., CARDONA-SERRA, S., CLEMENTE-JUAN, J. M., CORONADO, E., PALII, A. V., TSUKERBLAT, B. S.
Předmět:
Zdroj: Journal of Computational Chemistry; 4/30/2010, Vol. 31 Issue 6, p1321-1332, 12p, 9 Diagrams, 5 Graphs
Abstrakt: 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. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index