Bio: H. Metin Aktulga received his B.S. degree from Bilkent University in 2004, M.S. and Ph.D. degrees from Purdue University in 2009 and 2010, respectively; all in Computer Science. Before joining the Michigan State University (MSU) in 2014, he was a postdoctoral researcher in the Computational Research Division at the Lawrence Berkeley Lab. He directs the Scalable Parallel Technologies and Algorithms (SParTA) Lab at MSU. Research in the SParTA Lab focuses on HPC and applications of HPC, specifically on the design and development of algorithms, numerical methods and software systems that can harness the full potential of state-of-the-art computing platforms to address challenging problems in large scale scientific computations and big-data analytics problems. Dr. Aktulga’s research is supported by NSF, DOE, AFRL, NIH and the MSU Foundation. He is the recipient of the NSF CAREER award in 2019.

Towards Fast, Scalable and High Fidelity Reactive Molecular Dynamics Simulations

Reactive molecular dynamics (RMD) models bridge quantum-scale and classical MD approaches by explicitly modeling bond activity and redistribution of charges. As such they enable the study of important phenomena which otherwise is impractical using classical or quantum techniques. However, RMD models have a significantly complex formulation, making fast, scalable and high fidelity RMD simulations extremely challenging to achieve. In this talk, I will present our work towards addressing both the scalability and fidelity challenges. I will start by describing the parallel algorithms and numerical techniques that we developed for a fast implementation of the Reax Force Field (ReaxFF), which is used by hundreds of researchers worldwide. Particular emphasis will be on novel solvers we recently developed for the dynamic charge distribution problem that constitutes the most important scalability bottleneck in large RMD simulations. I will conclude the talk by outlining our efforts towards addressing the fidelity challenge, i) through an automated force field framework for RMD models, ii) by developing a novel hybrid ReaxFF/AMBER simulation software in the spirit of QM/MM techniques.

Prof. Aktulga is being hosted by the Glotzer Lab (Chemical Engineering). If you would like to meet with him during his visit, please send an email to [email protected]. If you are an MICDE students, or a Chemical Engineering graduate student, and would like to join Prof. Aktulga for lunch, please RSVP here by September 23rd.