Engineering Experts

Christopher Knight

Department of Computers
Argonne National Laboratory
United States of America


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.

Research Interest

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


  • Daniel R. Moberg, Shelby C. Straight, Christopher Knight, and Francesco Paesani, "Molecular Origin of the Vibrational Structure of Ice Ih", J. Phys. Chem. Lett. 8:2579 (2017).

  • Scott Parker, Vitali Morozov, Sudheer Chunduri, Kevin Harms, Chris Knight, and Kalyan Kumaran, "Early Evaluation of he Cray XC40 Xeon Phi System 'Theta' at Argonne" Cray User Group 2017 (CUG'17), May 2017, Redmond, WA.

  • Hasan Metin Aktulga, Christopher Knight, Paul Coffman, Kurt A. O'Hearn, Tzu-Ray Shan, and Wei Jiang, "Optimizing the Performance of Reactive Molecular Dynamics Simulations for Multi-core Architectures", arXiv: 1706.07772 (2017).

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