scholarly journals Deterministic global optimization of molecular structures using interval analysis

2005 ◽  
Vol 26 (13) ◽  
pp. 1413-1420 ◽  
Author(s):  
Youdong Lin ◽  
Mark A. Stadtherr
Mathematics ◽  
2021 ◽  
Vol 9 (2) ◽  
pp. 134
Author(s):  
Mikhail Posypkin ◽  
Oleg Khamisov

Reliable bounding of a function’s range is essential for deterministic global optimization, approximation, locating roots of nonlinear equations, and several other computational mathematics areas. Despite years of extensive research in this direction, there is still room for improvement. The traditional and compelling approach to this problem is interval analysis. We show that accounting convexity/concavity can significantly tighten the bounds computed by interval analysis. To make our approach applicable to a broad range of functions, we also develop the techniques for handling nondifferentiable composite functions. Traditional ways to ensure the convexity fail in such cases. Experimental evaluation showed the remarkable potential of the proposed methods.


Author(s):  
Chihsiung Lo ◽  
Panos Y. Papalambros

Abstract A powerful idea for deterministic global optimization is the use of global feasible search, namely, algorithms that guarantee finding feasible solutions of nonconvex problems or prove that none exists. In this article, a set of conditions for global feasible search algorithms is established. The utility of these conditions is demonstrated on two algorithms that solve special problem classes globally. Also, a new model transformation is shown to convert a generalized polynomial problem into one of the special classes above. A flywheel design example illustrates the approach. A sequel article provides further computational details and design examples.


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