MM/MD
Optimization of Geometries by Energy Minimization
Tracy P. Hamilton, University of Alabama at Birmingham
A Mathcad document designed to help students understand the theory underpinning energy minimization and optimization of the geometry of a molecule. Newton-Raphson Method is used. Hessian matricies are used throughout.
Steepest Descents: Finding the Minimum in a Function
Theresa Julia Zielinski, Monmouth University
Jeffry D. Madura, Duquesne University
An introduction to the method of Steepest Descents for finding a minimum in a function. Countour maps are developed and search variables explored. A set of exercises using the 2-D Rosenbrock function, whichcontains a minimum that lies at the bottom of a banana shapedvalley completes the set of interactive exercises.