|Name:||Computational Quantum Chemistry & High Performance Computing: Challenges & Opportunities for Molecular Modeling & Simulation|
|Time:||Tuesday, June 18, 2013
9:45 AM - 10:30 AM
CCL - Congress Center Leipzig
|Breaks:||10:30 AM - 11:30 AM Coffee Break|
|Speakers:||Hans Peter Lüthi, ETH Zürich|
|Abstract:||The solution of the Schrödinger equation has been a grand challenge since the very first days of computing. Today, given the hardware, software and network infrastructure available, molecular modeling and simulation is an established part of the discovery process in both, academic and industrial research.
In this talk, we will review the state-of-the-art in this area of computational science. Illustrations will be given to show the opportunities for modeling and simulation in chemistry, biochemistry and materials science. At the same time, given the current and next generation computing resources available, method and code development in computational quantum chemistry will not only have to think about the exploitation of these resources, but there is also the challenge of processing the huge amount of data (results) generated every day. In this talk, we will present the data processing issue as perhaps one of the most urgent items in the agenda of computational quantum chemistry.