Wednesday, March 4

MS79
Large Scale ab initio Electronic Structure and Molecular Dynamics Computations - Part I of II

2:00 PM - 4:00 PM
Room: Tenor

For Part II, see MS87

Ab initio calculations of electronic and molecular properties of large atomistic systems are nowadays essential tools for analyzing the properties of existing materials and the design of new ones. Tremendous progress in computing power, coupled with powerful numerical algorithms has allowed accurate studies of large and complex systems. In this minisymposium we gather computational scientists and numerical analysts to discuss recent advances and challenges in this area. The covered topics include efficient and reliable methods for solving nonlinear eigenvalue problems, multiscale modeling and simulation of electronic structures and high performance computing challenges for scalable ab initio molecular dynamics simulations.

Organizer: Costas Bekas
IBM Research
Chao Yang
Lawrence Berkeley National Laboratory

2:00-2:25 Massively Parallel Ab Initio Electronic Structure and Molecular Dynamics Calculations

Costas Bekas, IBM Research

2:30-2:55 Computational Challenges and Algorithms in Electronic Structure Calculations

Yousef Saad, University of Minnesota

3:00-3:25 Algorithms for the Quantum Modeling the Properties of Nanocrystals, Nanofilms and Nanowires

Jim Chelikowsky and Jonathan Moussa, University of Texas at Austin

3:30-3:55 Electronic Structure Calculations using FEAST

Eric Polizzi, University of Massachuetts, Amherst