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
- 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).
- Sandeep K. Reddy, Shelby C. Straight, Pushp Bajaj, C. Huy Pham, Marc Riera, Daniel R. Moberg, Miguel A. Morales, Chris Knight, Andrew W. Gotz, and Francesco Paesani, "On the accuracy of the MB-pol many-body potential for water. I. Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice", J. Chem. Phys., 145:194504 (2016) (2016 JCP Editor's Choice).
- 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).