M. Caffarel
Lab. Physique Quantique, Université Paul Sabatier, Toulouse, France.

Some mathematical questions related to quantum Monte Carlo approaches for molecules.

Abstract :

 Quantum Monte Carlo (QMC) approaches are of growing importance in theoretical chemistry.  In the last years, they have been applied with great success to a large variety of molecular systems. Although several aspects of QMC need yet to be improved, these methods can already be considered as an interesting alternative to the more standard high-quality ab initio methods (e.g., Coupled Cluster with large basis sets).  

In this talk I will present a number of questions and results about the mathematical aspects of QMC. This will include a discussion of the various variants of QMC for molecules, some remarks about the nodal properties of molecular wavefunctions, a presentation of the recently introduced improved estimators, and some comments about the ``sign problem''.