Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/44348
Title: Roadmap to spline-fitting potentials in high dimensions
Authors: Patrício, M. 
Santos, J. L. 
Patrício, F. 
Varandas, A. J. C. 
Keywords: Splines, Shape-preserving splines, Potential energy surfaces
Issue Date: 2013
Publisher: Springer International Publishing
Serial title, monograph or event: Journal of Mathematical Chemistry
Volume: 51
Issue: 7
Abstract: The use of the theory of splines to approximate the potential energy surface in molecular dynamics is examined. It is envisaged that such an approximation should be able to accurately capture the potentials’ behavior and be computationally cost effective, both for one-dimensional and n-dimensional problems with n arbitrary. In this regard, the problem of dimensionality is pinpointed, with shape-preserving splines emerging as a viable alternative for fitting surfaces in multidimensional spaces. An algorithm is also presented to allow the use of non-uniform meshes with high accuracy fitting and less interpolation points.
URI: http://hdl.handle.net/10316/44348
ISSN: 0259-9791 (Print), 1572-8897 (online)
Other Identifiers: 10.1007/s10910-013-0173-4
DOI: 10.1007/s10910-013-0173-4
Rights: openAccess
Appears in Collections:I&D CMUC - Artigos em Revistas Internacionais

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