Modern Optimization Tools and Electronic Structure Calculations
Presenter
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.