2020-07-31 –, Purple Track
This talk introduces JuliaChem.jl, a package designed for performing quantum chemistry calculations via electronic structure theory methods. JuliaChem.jl uses Julia’s features to achieve performance similar to established quantum chemistry codes.
Electronic structure theorists love performing novel research in a variety of ways. However, the use of new programming languages remains largely unexplored. Due to its combination of features, Julia could be an extremely useful tool for quantum chemists, enabling high productivity without sacrificing performance. In this talk, we will see how Julia’s potential in electronic structure theory can be realized, by introducing the JuliaChem.jl package.
My name is David Poole, and I am a graduate research assistant in Dr. Mark S. Gordon's research group at Iowa State University. I perform research in developing and improving the popular General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry software package. These developments include writing code to enable GAMESS to take advantage of Graphics Processing Units (GPUs), and enabling GAMESS to build and run on the most modern high-performance supercomputers. Additionally, I develop and maintain the JuliaChem.jl quantum chemistry software package, which aims to combine high performance with high programming productivity by taking advantage of Julia's features.