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Workshop I: Quantum and Atomistic Modeling of Materials Defects
October 1 - 5, 2012
Organizing Committee |
Scientific Overview |
Speaker List
Application/Registration |
Contact Us
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)
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Scientific Overview
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 its 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.
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Confirmed Speakers
Jacques Amar
(University of Toledo)
David Ceperley
(University of Illinois at Urbana-Champaign)
Carlos Garcia-Cervera
(University of California, Santa Barbara (UC Santa Barbara))
Vikram Gavini
(University of Michigan)
Richard Hennig
(Cornell University)
Nick Kioussis
(California State University, Northridge (CSU Northridge))
Peter Kratzer
(Universität Duisburg-Essen)
Tony Lelièvre
(Ecole des Ponts ParisTech)
Lin Lin
(Lawrence Berkeley National Laboratory)
Feng Liu
(University of Utah)
Gang Lu
(California State University, Northridge (CSU Northridge))
Yvon Maday
(Université de Paris VII (Denis Diderot) et Université de Paris VI (Pierre et Marie Curie))
Gianfranco Pacchioni
(University of Milano-Bicocca)
Jutta Rogal
(Interdisciplinary Centre for Advanced Materials Simulation (ICAMS))
Susan Sinnott
(University of Florida)
Roger Smith
(Loughborough University)
Gabriel Stoltz
(École Nationale des Ponts-et-Chaussées (ENPC))
Alexandre Tkatchenko
(Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Blas Uberuaga
(Los Alamos National Laboratory)
Steven Valone
(Los Alamos National Laboratory)
Chris Van de Walle
(University of California, Santa Barbara (UC Santa Barbara))
Arthur Voter
(Los Alamos National Laboratory)
Jonathan Weare
(University of Chicago)
Sidney Yip
(Massachusetts Institute of Technology)
Zhenyu Zhang
(University of Science and Technology of China)
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Contact Us:
Institute for Pure and Applied Mathematics (IPAM)
Attn: MDWS1
460 Portola Plaza
Los Angeles CA 90095-7121
Phone: 310 825-4755
Fax: 310 825-4756
Email: 
Website:
http://www.ipam.ucla.edu/programs/mdws1/
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