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Christopher J. Knight

Computational Scientist

Christopher’s interests include development of large-scale molecular simulation algorithms and understanding scientific application performance on future computational resources.


Key research interests include the advancement of molecular simulations and understanding scientific application performance on future computational resources.

Chris is currently team lead for chemistry and materials science in the Computational Science Division (CPS) and the Argonne Leadership Computing Facility (ALCF). Chris helps to develop new cross-cutting collaborations involving others in CPS and CELS, across Argonne, and other institutions to help address some of the most challenging scientific problems through advanced computing and simulation. One focus of Chris’ efforts today is helping teams prepare for the Aurora exascale system in support of BES Computational Chemical Sciences projects.

As a member of the ALCF Catalyst team, Chris works closely with researchers to help them accomplish their scientific goals using leadership computational resources. Chris assists researchers with profiling and debugging their codes, provides general guidance on code parallelization, I/O, load-balancing, workflow design, and data management, and discusses strategies to prepare for future architectures. Important components of this effort include training users on high-performance computing topics and collaborating with researchers to advance their scientific mission.

Chris is currently lead for Applications Integration on Aurora for the Exascale Computing Project (ECP) coordinating ALCF’s engagement and support of the ECP Application Development and Software Technology teams. This project supports a team of staff and postdocs at Argonne that serve as the interface between software developers and vendors and provide critical support developing software for the Aurora exascale system.

Research Interests

  • High-performance scientific computing & performance projections
  • Statistical Mechanics
  • Computer simulations via first principle methods (KS- and OF-DFT)
  • Condensed phase simulations: classical and quantum dynamics, multiscale processes, accurate and efficient simulation of chemical reactions
  • Chemistry at interfaces: aqueous systems, batteries and supercapacitors, fuel cells, biofuels, smart materials, and nanoporous materials
  • Interactions of matter with soft and hard x-rays

Recent Awards

  • Impact Argonne Award for Program Development efforts by building relationships and collaborations across the Laboratory, November 2022.
  • Impact Argonne Team Award in support of successful acceptance of the Polaris system, May 2022.
  • Impact Argonne Team Award in support of a successful Independent Project Review (IPR) for Aurora, September 2020.
  • ANL Pacesetter Award with Vitali Morozov and Scott Parker, June 2017: For extradordinary effort in early testing of the Intel Xeon Phi Knights Landing chip, porting several science applications of interest to LCF to the new platform, and documenting best practices and lessons learned to benefit the entire LCF user community.” Their efforts contributed to an early installation and quick acceptance of Theta.”

Recent Publications

  • Marc Riera, Christopher Knight, Ethan Bull-Vulpe, Xuanyu Zhu, Henry A. Agnew, Daniel G.A. Smith, Andrew C. Simmonett, and Francesco Paesani, MBX: A many-body energy and force calculator for data-driven many-body simulations”, J. Chem. Phys. 159, 054802 (2023).
  • Victor Naden Robinson, Raja Ghosh, Colin K. Egan, Marc Riera, Christopher Knight, Francesco Paesani, and Ali Hassanali, The behavior of methane-water mixtures under elevated pressures from simulations using many-body potentials”, J. Chem. Phys. 156, 194504 (2022).
  • Phay J. Ho, Christopher Knight, and Linda Young, High-resolution and Elemental Contrast Fluorescence Imaging with Intense X-ray Pulses”, Structural Dynamics 8, 044101 (2021) (Editor’s Pick; Cover Image)
  • Steve J. Plimpton and Christopher Knight, Rendezvous algorithms for large-scale modeling and simulation” J. Parallel Distr. Com. 147:184 (2021).
  • Ahren Jasper, Lawrence Harding, Christopher Knight, and Yuri Georgievskii, Anharmonic Rovibrational Partition Functions at High Temperatures: Tests of Reduced-Dimensional Models for Systems with up to Three Fluxional Modes” J. Phys. Chem. A 123:6210 (2019).