Chapter 1. Iterative Methods

  1. Donald W. Rogers

Published Online: 2 OCT 2003

DOI: 10.1002/0471474908.ch1

Computational Chemistry Using the PC, Third Edition

Computational Chemistry Using the PC, Third Edition

How to Cite

Rogers, D. W. (2003) Iterative Methods, in Computational Chemistry Using the PC, Third Edition, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/0471474908.ch1

Author Information

  1. Greenwich Village, NY, USA

Publication History

  1. Published Online: 2 OCT 2003
  2. Published Print: 7 NOV 2003

ISBN Information

Print ISBN: 9780471428008

Online ISBN: 9780471474906

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Keywords:

  • iterative solutions;
  • Gaussian distribution;
  • algorithm;
  • numerical integration;
  • Simpson's rule;
  • Newton-Raphson method;
  • statistics;
  • blackbody radiation

Summary

The purpose of the first three chapters is to establish a mathematical background and a computational nomenclature for the rest of the book. The intention is to start each separate group of topics at an elementary level but to follow a fairly steep learning curve using real-world exercises and Computer Projects drawn, in most cases, from the literature of experimental and computational chemistry. Chapter 1 starts with the idea of solving equations iteratively and proceeds through problems on the Gaussian distribution and medical decision making using statistical analysis, to curve fitting illustrated by problems in molecular speeds and elementary quantum mechanics.