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GTC ON-DEMAND

Quantum Chemistry
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Virtual Molecular Modelling Kits: Playing Games with Quantum Chemistry
Abstract:
We discuss the impact of GPU-based quantum chemistry calculations for small molecules. Based on a specially optimized version of TeraChem, we demonstrate real-time molecular dynamics for systems up to a few dozen atoms. Harnessing this performance, we describe the development of interactive interfaces to virtual quantum chemistry models. Such interfaces make possible a new paradigm for chemical education and research.
 
Topics:
Quantum Chemistry, Combined Simulation & Real-Time Visualization, Molecular Dynamics
Type:
Talk
Event:
GTC Silicon Valley
Year:
2014
Session ID:
S4427
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