Videos

Modern Optimization Tools and Electronic Structure Calculations

October 3, 2008
Keywords:
  • Optimization
MSC:
  • 80M50
Abstract
Optimization concepts will be reviewed with an eye on their proved or potential application in Electronic Structure Calculations and other Chemical Physics problems. We will discuss the role of trust-region schemes, line searches, linearly and nonlinearly constrained optimization, Inexact Restoration and SQP methods and the type of convergence theories that may be useful in order to explain the practical behavior of the methods. Emphasis will be given on general principles instead of algorithmic details.