Information theory-based code optimization of matrix elements for overall rotation angular momenta

Authors:
Maria Eugenia Castro;Camelia Muñoz-Caro;Alfonso Niño
Affiliations:
Grupo de Química Computacional y Computación de Alto Rendimiento, Escuela Superior de Informática, Universidad de Castilla-La Mancha, Ciudad Real, Spain;Grupo de Química Computacional y Computación de Alto Rendimiento, Escuela Superior de Informática, Universidad de Castilla-La Mancha, Ciudad Real, Spain;Grupo de Química Computacional y Computación de Alto Rendimiento, Escuela Superior de Informática, Universidad de Castilla-La Mancha, Ciudad Real, Spain
Venue:
BIOCOMPUCHEM'09 Proceedings of the 3rd WSEAS International Conference on Computational Chemistry
Year:
2009

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Abstract

In this work we develop optimized computer codes for the calculation of angular momenta matrix elements for overall rotation. We determine the matrix elements using symmetric rotor eigenfunctions. The logic of the process is described by three decision tables. By maximizing the information entropy, we transform the decision tables in optimal computer codes. In all cases, the codes exhibit an efficiency at least of a 94% of the theoretical maximum. In addition, we show that the proposed codifications are optimal for any rotational quantum number J.