A key research interest of mine is the advancement of molecular simulations to model soft condensed matter using both classical and ab initio methods.
As a member of the ALCF Catalyst team, I work closely with researchers to help them accomplish their scientific goals using leadership computational resources. To address the unique challenges of efficiently using leadership-scale resources at ALCF, I assist researchers with profiling and debugging their codes, discuss strategies and provide general guidance on code parallelization, I/O, load-balancing, workflow design, and data management. Important components of this work are training users on key high-performance computing topics and collaborating with researchers to advance their scientific mission.
- High-performance scientific computing
- Classical and quantum dynamics and multiscale processes in condensed phases
- Computer simulations via first principle methods (KS- and OF-DFT)
- Accurate and efficient simulation of chemical reactions in condensed phases
- Chemistry at interfaces
- Researchers develop new approach for studying reaction equilibria in complex chemical systems
- Argonne Discovery Yields Self-Healing Diamond-Like Carbon
- Extreme Computing at Harvard
- Simulations lead to design of near-frictionless material
- ALCF supercomputer helps identify materials to impove fuel production
- C. Huy Pham, Sandeep K. Reddy, Karl Chen, Chris Knight, and Francesco Paesani, "Many-Body Interactions in Ice", J. Chem. Theory Comput., 13:1778 (2017).
- Andrew D. White, Chris Knight, Glen M. Hocky, and Gregory A. Voth, "Improved Ab Initio Molecular Dynamics by Minimally Biasing with Experimental Data", J. Chem. Phys., 146:041102 (2017).
- Phay J. Ho, Chris Knight, Miklos Tegze, Gyula Faigel, C. Bostedt, and L. Young, "Atomistic three-dimensional coherent x-ray imaging of nonbiological systems", Phys Rev. A, 94:063823 (2016).
- Preeti Malakar, Venkatram Vishwanath, Christopher Knight, Todd Munson, and Michael Papka, "Optimal execution of C-analysis for Large-scale Molecular Dynamics Simulations" In Proceedings of the International Conference for High Performance Computing, Network, Storage and Analysis (SC'16), November 2016, Salt Lake City, UT.
- Evgenii O. Fetisov, I-F. Will Kuo, Chris Knight, Joost VandeVondele, Troy Van Voorhis, and J. Ilja Siepmann, "First Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors", ACS Cent. Sci., 2(6):409-415 (2016).