Steepest Descents: Finding the Minimum in a Function©
Theresa Julia Zielinski Department of Chemistry, Medical Technology, and Physics Monmouth University West Long Branch, NJ 07764-1898 United States mail to: tzielins@monmouth.edu
Jeffry D. Madura Duquesne University Department of Chemistry & Biochemistry Center for Computational Sciences 308 Mellon Hall 600 Forbes Avenue Pittsburgh, PA 15282 United States
Abstract
This Mathcad document is a highly annotated introduction to the method of Steepest Descents for finding a minimum in a function. The treatment here is more detailed than that found in most texts or review papers. This makes this document an excellent introduction for junior and senior level chemistry majors. It is also suitable for graduate students and others who are beginning their studies in computational chemistry or who wish to learn the details of one of the basic tools found in popular molecular modeling and computational chemistry software. Three key references are included and the interested reader can find other referenced therein. There is also a suggested exercise for students to use to show mastery of the skills learned by interacting with the exercises and Mathcad experiments presented in this document.
Keywords
Audiences: Upper-Division Undergraduate, Graduate Education / Research Pedagogies: Computer-Based Learning Domains: Physical Chemistry Topics: Chemometrics, Mathematics / Symbolic Mathematics, Molecular Mechanics / Dynamics, Theoretical Chemistry
Documents
File Name Description Software Type Software Version minimiz.mcd Computational Mathcad Document Mathcad minimiz11.mcd Mathcad 11 Computational Document Mathcad 11 minimize.pdf Read-Only Document
Comments to: Jeffry Madura at madura@mail.cc.duq.edu
©Copyright Jeffry Madura and Theresa Julia Zielinski, 1996, 2005. All rights reserved. You are welcome to use this document in your own classes but commercial use is not allowed without the permission of the author.