Workshop on Foundations of Numerical PDEs

July 7 - July 9, 2005

Universidad de Cantabria in Santander, Spain

Some Questions in Computational Chemistry

Claude Le Bris

CERMICS at Ecole Nationale des Ponts et Chaussees

Abstract:   We will make an overview of various techniques used in computational chemistry for the calculations of electronic structure. Such calculations require the solution of some nonlinear eigenvalue problems. In particular, advanced techniques for large systems will be addressed.