Issues in Large-Scale Global Molecular Optimization

  • Jorge J. Moré
  • Zhijun Wu
Part of the The IMA Volumes in Mathematics and its Applications book series (IMA, volume 94)


We discuss the formulation of optimization problems that arise in the study of distance geometry, ionic systems, and molecular clusters. We show that continuation techniques based on global smoothing are applicable to these molecular optimization problems, and we outline the issues that must be resolved in the solution of large-scale molecular optimization problems.


Molecular Conformation Gaussian Quadrature Molecular Cluster Potential Energy Function Ionic System 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer Science+Business Media New York 1997

Authors and Affiliations

  • Jorge J. Moré
    • 1
  • Zhijun Wu
    • 1
  1. 1.Argonne National LaboratoryArgonneUSA

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