Original scientific paper

The Importance of Step Control in Optimization Methods

Jorge M. del Campo ; Departamento de Química, Cinvestav, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740 México D.F. 07000, México
Andreas M. Köster ; Departamento de Química, Cinvestav, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740 México D.F. 07000, México

Abstract

The restricted step algorithm is described and applied to structure minimization. Robust solutions for the associated root-finding problem are derived. Structure minimizations employing the rational
function optimization and the restricted step algorithm in the framework of the quasi-Newton method are compared. With approximated start Hessians both methods show a very similar performance. However, if the start Hessian matrix is calculated the restricted step algorithm is more reliable than the rational function
optimization for the studied structure minimizations.

Keywords

restricted step algorithm; structure minimization; ADFT

Hrčak ID:

38641

URI

https://hrcak.srce.hr/38641

Publication date:

30.6.2009.

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