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Automatic differentiation: Parallel computation of function, gradient, and Hessian matrix

✍ Scribed by Herbert Fischer


Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
496 KB
Volume
13
Category
Article
ISSN
0167-8191

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## Abstract A new algorithm for parallel calculation of the second derivatives (Hessian) of the conformational energy function of biomolecules in internal coordinates is proposed. The basic scheme of this algorithm is the division of the entire calculation of the Hessian matrix (called β€œtask”) into