Challenges and Advances in Large-scale DFT Calculations on GPUs, webinar
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. Join Professor Heather Kulik, Massachusetts Institute of Technology, as she discusses how she leverages these GPU-accelerated quantum chemistry methods in the code TeraChem 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. Professor Kulik 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 she circumvents such challenges to computational efficiency with systematic, physics-based error corrections to basis set incompleteness.
Please note that this webinar starts at 9:00 AM Pacific, 12:00 PM Eastern, and 5:00 PM BST.