FITTING: A Portal to Fit Potential Energy Functionals to ab initio Points

Authors:
Leonardo Pacifici;Leonardo Arteconi;Antonio Laganà
Affiliations:
Department of Mathematics and Computer Science, University of Perugia, via Vanvitelli, 1 06123 Perugia, Italy;Department of Chemistry, University of Perugia, via Elce di Sotto, 8 06123 Perugia, Italy;Department of Chemistry, University of Perugia, via Elce di Sotto, 8 06123 Perugia, Italy
Venue:
ICCS '07 Proceedings of the 7th international conference on Computational Science, Part I: ICCS 2007
Year:
2007

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Abstract

The design and the implementation in a Grid environment of an Internet portal devoted to best fitting potential energy functionals to ab initiodata for few body systems is discussed. The case study of a generalized LEPS functional suited to fit reactive three body systems is discussed with an application to the NO2system.