Density functional theory for efficient ab initio molecular dynamics simulations in solution. - Jean-Luc Fattebert; François Gygi (J. Comput. Chem., 2002)

Linear scaling first-principles molecular dynamics with controlled accuracy. - Jean-Luc Fattebert; François Gygi (Comput. Phys. Commun., 2004)

Scaling physics and material science applications on a massively parallel Blue Gene/L system. - George Almási 001; Gyan Bhanot; Alan Gara; Manish Gupta 002; James C. Sexton; Robert Walkup; Vasily V. Bulatov; Andrew W. Cook; Bronis R. de Supinski; James N. Glosli; Jeffrey A. Greenough; François Gygi; et al. (ICS, 2005)

Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform using the Qbox code. - François Gygi; Robert K. Yates; Juergen Lorenz; Erik W. Draeger; Franz Franchetti; Christoph W. Ueberhuber; Bronis R. de Supinski; Stefan Kral; John A. Gunnels; James C. Sexton (SC, 2005)

Gordon Bell finalists I - Large-scale electronic structure calculations of high-Z metals on the BlueGene/L platform. - François Gygi; Erik W. Draeger; Martin Schulz 001; Bronis R. de Supinski; John A. Gunnels; Vernon Austel; James C. Sexton; Franz Franchetti; Stefan Kral; Christoph W. Ueberhuber; Juergen Lorenz (SC, 2006)

Architecture of Qbox: A scalable first-principles molecular dynamics code. - François Gygi (IBM J. Res. Dev., 2008)

BlueGene/L applications: Parallelism On a Massive Scale. - Bronis R. de Supinski; Martin Schulz 001; Vasily V. Bulatov; William H. Cabot; Bor Chan; Andrew W. Cook; Erik W. Draeger; James N. Glosli; Jeffrey A. Greenough; Keith W. Henderson; Alison Kubota; Steve Louis; et al. (Int. J. High Perform. Comput. Appl., 2008)

Visual Analysis of Inter-Process Communication for Large-Scale Parallel Computing. - Chris Muelder; François Gygi; Kwan-Liu Ma (IEEE Trans. Vis. Comput. Graph., 2009)

A scalable and accurate algorithm for the computation of Hartree-Fock exchange. - Ivan Duchemin; François Gygi (Comput. Phys. Commun., 2010)

Optimizing Halley's Iteration for Computing the Matrix Polar Decomposition. - Yuji Nakatsukasa; Zhaojun Bai; François Gygi (SIAM J. Matrix Anal. Appl., 2010)

A distributed approach to verification and validation of electronic structure simulation data using ESTEST. - Gary Yuan; François Gygi (Comput. Phys. Commun., 2012)

Optimized Scheduling Strategies for Hybrid Density Functional theory Electronic Structure Calculations. - William Dawson; François Gygi (SC, 2014)

Optimization algorithm for the generation of ONCV pseudopotentials. - Martin Schlipf; François Gygi (Comput. Phys. Commun., 2015)

Towards Verifying Exact Conditions for Implementations of Density Functional Approximations. - Sameerah Helal; Zhe Tao; Cindy Rubio-González; François Gygi; Aditya V. Thakur (SC Workshops, 2024)

Towards Verifying Exact Conditions of Density Functional Theory Approximations. - Sameerah Helal; Zhe Tao; Cindy Rubio-González; François Gygi; Aditya V. Thakur (CoRR, 2024)