Workshop I: Quantum and Atomistic Modeling of Materials Defects

October 1 - 5, 2012


The modeling and simulation of defects in materials at the atomic scale is a prominent topic in solid-state physics, chemistry, materials science and nanotechnologies. Besides itsPicture1 importance for the applications, it is also a rich field of research for mathematicians, which gives rise to many interesting mathematical and numerical questions (modeling and simulation of infinite, weakly disordered, quantum systems, in the presence of long-range interactions). The purpose of this workshop is to gather experts of different communities to discuss the state-of-the-art models and numerical methods used to compute the properties of materials with atomic-scale defects. Both quantum and classical models will be considered, and several topics will be covered, including:

  • Density Functional Theory (DFT) for materials with defects;
  • alternatives to Kohn-Sham DFT methods (for example, simulation of very large systems by semi-empirical methods or orbital-free DFT, energy functionals accounting for van der Waals forces, Quantum Monte Carlo methods, QM/MM approaches);
  • accelerated molecular dynamics and computation of rare events, with specific applications to the diffusion and aggregation of defects in the bulk and on interfaces.

It is the goal of this workshop to bring together mathematicians, physicists, computer scientists, materials scientists and engineers who work in the area of materials defects. We expect this workshop will attract junior as well as senior participants.

This workshop will include a poster session; a request for posters will be sent to registered participants in advance of the workshop.

Organizing Committee

Eric Cances (École Nationale des Ponts-et-Chaussées, Applied Mathematics)
Kristen Fichthorn (Pennsylvania State University)
Graeme Henkelman (University of Texas at Austin, Department of Chemistry)
Nick Kioussis (California State University, Northridge (CSU Northridge))
Axel Voigt (Technishche Universtitat Dresden)