MEMS Seminar: Hardware and Software Technology for Computational Atomistic Simulation

Computational atomistic simulation represents a significant fraction of high-performance computing, with applications ranging from molecular dynamics to quantum many-body methods. I will discuss software development for high-performance computing systems based upon my experience with the well-known computational chemistry code NWChem and highlight important new developments for tensor contractions, which are the foundation of most quantum many-body methods. An overview of the latest Xeon Phi processor (Knights Landing) will be covered, along with how NWChem is being optimized for it using the vendor-agnostic OpenMP programming model. Lunch will be served from 1:00 - 1:30 pm.