Christopher J. Knight

Christopher Knight

Computational Scientist / Catalyst Team Lead


Argonne National Laboratory
9700 S. Cass Avenue
Building 240 - Rm. 1132
Lemont, IL 60439

Key research interests include the advancement of molecular simulations to model soft condensed matter using both classical and ab initio methods and understanding scientific application performance on future computational resources.

As a member of the ALCF Catalyst team, Chris works 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, Chris assists researchers with profiling and debugging their codes, discusses strategies and provides 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.

With the recent establishment of the Computational Science Division (CPS) at Argonne, the ALCF Catalyst team was relocated in 2018 to their new home within the new division. Chris is currently team lead for the chemistry and materials science team of computational scientists providing support to ALCF’s projects and mission. In the new division, Chris’ LCF Catalyst responsibilities continue to be focused on using computational science and domain expertise to work with projects and enable scientific work and new capabilities at leadership scale. Additionally, Chris works to develop new cross-cutting programs collaborating closely with others in CPS, across Argonne, and other institutions to help address some of the most challenging scientific problems through advanced computing and simulation. One focus of these efforts today is helping teams prepare for Aurora, one of the first U.S. exascale computers.

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.

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 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

  • Steve J. Plimpton and Christopher Knight, ​“Rendezvous algorithms for large-scale modeling and simulation” J. Parallel Distr. Com. 147:184 (2021).
  • Phay J. Ho, Christopher Knight, and Linda Young, ​“Extended X-ray Emission Times of Clusters in Intense X-ray Pulses” Phys. Rev. A 101:043413 (2020).
  • Phay J. Ho, Benedikt J. Daurer, Max F. Hantke, Johan Bielecki, Andre Al Haddad, Max Bucher, Gilles Doumy, Ken Ferguson, Tais Gorkhover, Christopher Knight, Stefan Moeller, Timur Osipov, Dipanwita Ray, Steve Southworth, Anatoli Ulmer Peter Walter, Janos Hajdu, Linda Young, Filipe R.N.C. Maia, and Christoph Bostedt, ​“The role of transient resonances for ultra-fast imaging of organic samples” Nat. Commun. 11:167 (2020).
  • 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).
  • JaeHyuk Kwack, Thomas Applencourt, Colleen Bertoni, Yasaman Ghadar, Huihuo Zheng, Christopher Knight, and Scott Parker, ​“Roofline-based Performance Efficiency of HPC Benchmarks and Applications on Current Generation of Processor Architectures” Cray User Group 2019 (CUG’19), May 2019, Montréal, Canada.