Towards the Application of Deterministic Techniques in Ab-Initio Quantum Chemistry
Pete Janes (School of Computer Science, CECS ANU)
CS HDR MONITORING CompSys Research GroupDATE: 2010-04-08
TIME: 15:45:00 - 16:15:00
LOCATION: Ian Ross Seminar Room
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ABSTRACT:
Some recently methods for finding point energy, and equilibrium energy states with mathematical certainty will be discussed. These methods rely on two techniques, namely interval arithmetic and deterministic global optimization. Interval arithmetic is also a powerful worst-case error analysis tool, which we will use to rigorously determine how much computation at the ab-initio level can be safely reduced or offloaded to specialized co-processors such as Graphics Processor Units (GPU) while still maintaining an acceptable level of accuracy.
BIO:
PhD student in Computer Science. http://ppjanes.wordpress.com
