IDEaS in Computational Chemistry Retreat

On November 17, 2017, IDEaS hosted the half-day workshop, “IDEaS in Computational Chemistry Methods.” Computational Chemistry has become an indispensable research tool in many fields of science and engineering, and approximately forty percent of the Department of Energy's supercomputing time is spent on it. Molecular simulations can take substantial computer resources and a long time to perform, so there is a serious need for improved methods and algorithms. Several Georgia Tech researchers are engaged in developing next-generation computational chemistry algorithms and software, but they are dispersed among multiple departments. The IDEaS workshop brought these researchers together to exchange ideas and discuss collaborative opportunities. Six faculty from five schools and three colleges made short research presentations and then discussed common challenges and areas of interest. Several postdocs and senior graduate students also attended. This group of faculty contributed a Computational Chemistry section to a recent IDEaS-led proposal for a $5M computer cluster through the National Science Foundation’s Major Research Instrumentation (MRI) program. The research groups involved have also started jointly hosting external seminar speakers.