Electron paramagnetic resonance, optimization and automatic differentiation

Soulié, Edgar J.; Faure, Cécile; Berclaz, Théo; Geoffroy, Michel

doi:10.1007/978-1-4613-0075-5_10

Book chapter

English

Electron paramagnetic resonance, optimization and automatic differentiation

ContributorsSoulié, Edgar J.; Faure, Cécile; Berclaz, Théo; Geoffroy, Michel

Published inAutomatic Differentiation of Algorithms, p. 99-106

PublisherSpringer

Publication date2002

Abstract

This chapter describes an optimization problem applied to electron paramagnetic resonance spectroscopy. Levenberg-Marquardt fails to converge using a divided differences Jacobian approximation in single precision, while it succeeds using Odyssée-generated forward mode Jacobian values. In double precision, the optimizer returns a smaller “minimum” objective function with AD compared to DD in 46% more CPU time.

Affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

Research groups

Groupe Geoffroy

Citation (ISO format)

SOULIÉ, Edgar J. et al. Electron paramagnetic resonance, optimization and automatic differentiation. In: Automatic Differentiation of Algorithms. [s.l.] : Springer, 2002. p. 99–106. doi: 10.1007/978-1-4613-0075-5_10

Book chapter

Identifiers

PID : unige:3401
DOI : 10.1007/978-1-4613-0075-5_10

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Electron paramagnetic resonance, optimization and automatic differentiation

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