## Monday July 25/3:30

MS8/Grande Ballroom

# Computational Methods in Materials Science

The design of high performance materials requires reliable prediction of their properties. The prediction of their properties requires the solution of the Schrodinger equation. Some current solution methods are based on the Kohn-Sham's local density approximation of this equation and ab initio molecular dynamics simulation, and uses a plane wave basis set. The cost of plane wave solution methods becomes prohibitive for problems with a large number of electrons or a large basis set. This minisymposium will provide an overview of the problem and the current solution approaches.
**Organizers: Alan Edelman, Massachusetts Institute of Technology, and Maria Elizabeth G. Ong, University of California, San Diego **
*3:30:***Numerical Methods in Quantum Mechanics.** Alan Edelman, Organizer
*4:00:***Structure and Stability of Nanoscale Materials: "First Principle" Simulations.** R. Kawai, University of Alabama, Birmingham, and *John H. Weare*, University of California, San Diego
*4:30:***Large-Scale First Principles Atomistic Simulations.** Mark F. Needels, Lawrence Livermore National Laboratory
*5:00:***Fulfilling the Prophecy of Quantum Mechanics: Making Fundamental Understanding of the Material World a Practical Reality.** Tomas A. Arias, Massachusetts Institue of Technology
*5:30:***Structural Optimization of Heavy Elastic Bodies and its Computational Aspects.*** Andrej Cherkaev* and Robert Palais, University of Utah