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Topic: Challenges and advances in large-scale DFT calculations on GPUs
Please join us on April 22nd for a webinar presented by Heather Kulik.

This webinar is planned for April 22nd 2014 at 9:00 AM Pacific Time (12:00PM Eastern).

Register at: bit.ly "slash" TeraChem

Recent advances in reformulating electronic structure algorithms for stream processors such as graphical processing units have made DFT calculations on systems comprising up to O(10 to the 3) atoms feasible. Simulations on such systems that previously required half a week on traditional processors can now be completed in only half an hour. Professor Kulik will
discuss how they leverage these GPU-accelerated quantum chemistry methods to investigate large-scale quantum mechanical features in applications ranging from protein structure to mechanochemical depolymerization. In
each case, large-scale and rapid evaluation of electronic structure properties is critical for unearthing previously poorly understood properties and mechanistic features of these systems. We will also discuss outstanding challenges in the use of Gaussian localized-basis-set codes on GPUs pertaining to limitations in basis set size and how we circumvent such challenges to computational efficiency with systematic, physics-based error corrections to basis set incompleteness.

About Prof. Kulik: Heather Kulik performed her doctoral work in the materials science department at the Massachusetts Institute for Technology under the supervision of Nicola Marzari. Heather was a postdoc at Stanford in the group of Todd Martinez where she used GPU-accelerated techniques for quantum chemistry to enable the study of biological systems. Heather
is now a professor at MIT in the department of chemical engineering, where her group focuses on develop and employing fast and accurate approaches for modeling and designing both biological catalysts and materials.

by Jahn Ozdoruk Wed Apr 16 23:44:24 UTC 2014
 
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