High Accuracy Ab Initio Development for Large Chemical Systems

Friday, October 22, 2021 - 3:20pm
Event Type: 

Dr. Ryan Richard, Ames Lab

The end goal of most research in ab initio electronic structure method development is to accurately predict and explain chemical phenomena. Because of their computational cost, most high-accuracy ab initio methods have only been applied to small chemical systems (typically on the order of a few hundred electrons). With the advent of exascale computing, and the emergence of linear-scaling techniques, we stand on the precipice of being able to routinely apply high-accuracy ab initio methods to much larger systems, including condensed phases. A substantial amount of research has gone into reaching this point. The first half of this talk will focus on our ongoing research into linear-scaling techniques. The second half will describe the design and development of NWChemEx as relevant for the exascale, linear-scaling techniques, and ab initio method development in general.

Ryan Richard received his B.S. in chemistry from Cleveland State University, and his Ph.D. in chemistry from Ohio State University where he worked with Prof. John Herbert on fragment-based methods. Subsequently Ryan had two postdoc positions: one at Georgia Tech with Prof. David Sherrill, and another with Prof. Theresa Windus at Ames Laboratory and Iowa State University, both focused on high-accuracy/high-performance quantum chemistry. The latter postdoc culminated in Ryan's current position as an Ames Laboratory Scientist II in the Windus group. Ryan is currently the lead developer and architect of the NWChemEx electronic structure package, and his research interests include fragment-based methods and high-performance computing.