Georgia Tech

Introduction to High Performance Computational Chemistry with an Application of Hierarchical Matrices

Associate Professor Edmond Chow, School of Computational Science and Engineering, College of Computing, Georgia Institute of Technology

Apr 24, 14:00 - 15:30

B2 B3 A0215

multipole quantum chemistry Georgia Tech

This talk begins with an introduction to quantum chemistry for HPC researchers. We discuss the main computational kernels, how their performance is limited by various bottlenecks, and algorithms and implementations that improve performance. One particular kernel is the calculation of the Coulomb matrix. Whereas the fast multipole method (FMM) can be used to rapidly compute the Coulomb potential for sets of point charges, continuous variants of FMM were developed in the 1990s for sets of charge distributions that arise in quantum chemistry.