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  5. The Effective Energy Transformation Scheme as a General Continuation Approach to Global Optimization with Application to Molecular Conformation

The Effective Energy Transformation Scheme as a General Continuation Approach to Global Optimization with Application to Molecular Conformation

File(s)
93-143.ps (255.91 KB)
93-143.pdf (234.57 KB)
Permanent Link(s)
https://hdl.handle.net/1813/5499
Collections
Cornell Theory Center Technical Reports
Author
Wu, Zhijun
Abstract

This paper discusses a generalization of the special function transformation scheme for global minimization for molecular conformation used in [3,4,14,15]. Theories for the method as a general continuation approach are established. We show that the method can transform an onlinear objective function into a class of gradually deformed, but "smoother", functions. An optimization procedure can then be applied to the new functions successively, to trace the solution back to theoriginal function. Two types of transformation are defined: the isotropic and the anisotropic. We show that both, although not applicable numerically to arbitrary functions because of the required high dimensional integration, can be applied to a large class of nonlinear partially separable functions, and, in particular, the energy functions for molecular conformation. Methods to compute exactly the required transformations are given. Advantages of this transformation approach over the conventional homotopy methods also are discussed.

Date Issued
1993-07
Publisher
Cornell University
Keywords
theory center
•
global/local minimization
•
continuation methods
•
integral transformation
•
molecular conformation
Previously Published as
http://techreports.library.cornell.edu:8081/Dienst/UI/1.0/Display/cul.tc/93-143
Type
technical report

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