Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles. - Matthew J. McGrath; J. Ilja Siepmann; I-Feng W. Kuo; Christopher J. Mundy; Joost VandeVondele; Michiel Sprik; Jürg Hutter; Fawzi Mohamed; Matthias Krack; Michele Parrinello (Comput. Phys. Commun., 2005)

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. - Joost VandeVondele; Matthias Krack; Fawzi Mohamed; Michele Parrinello; Thomas Chassaing; Jürg Hutter (Comput. Phys. Commun., 2005)

Improving Communication Performance of Sparse Linear Algebra for an Atomistic Simulation Application. - Christiane Pousa Ribeiro; Jürg Hutter; Joost VandeVondele (PARCO, 2013)

Sparse matrix multiplication: The distributed block-compressed sparse row library. - Urban Borstnik; Joost VandeVondele; Valéry Weber; Jürg Hutter (Parallel Comput., 2014)

Pushing back the limit of ab-initio quantum transport simulations on hybrid supercomputers. - Mauro Calderara; Sascha Brück; Andreas Pedersen; Mohammad H. Bani-Hashemian; Joost VandeVondele; Mathieu Luisier (SC, 2015)

Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution. - Mauro Del Ben; Ole Schütt; Tim Wentz; Peter Messmer; Jürg Hutter; Joost VandeVondele (Comput. Phys. Commun., 2015)

Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI. - Alfio Lazzaro; Joost VandeVondele; Jürg Hutter; Ole Schütt (PASC, 2017)

Red-blue pebbling revisited: near optimal parallel matrix-matrix multiplication. - Grzegorz Kwasniewski; Marko Kabic; Maciej Besta; Joost VandeVondele; Raffaele Solcà; Torsten Hoefler (SC, 2019)

On the parallel I/O optimality of linear algebra kernels: near-optimal matrix factorizations. - Grzegorz Kwasniewski; Marko Kabic; Tal Ben-Nun; Alexandros Nikolaos Ziogas; Jens Eirik Saethre; André Gaillard; Timo Schneider; Maciej Besta; Anton Kozhevnikov; Joost VandeVondele; Torsten Hoefler (SC, 2021)

COSTA: Communication-Optimal Shuffle and Transpose Algorithm with Process Relabeling. - Marko Kabic; Simon Pintarelli; Anton Kozhevnikov; Joost VandeVondele (ISC, 2021)

Large scale simulation of pressure induced phase-field fracture propagation using Utopia. - Patrick Zulian; Alena Kopanicáková; Maria Giuseppina Chiara Nestola; Andreas Fink; Nur Aiman Fadel; Joost VandeVondele; Rolf Krause (CCF Trans. High Perform. Comput., 2021)

GridTools: A framework for portable weather and climate applications. - Anton Afanasyev; Mauro Bianco; Lukas Mosimann; Carlos Osuna; Felix Thaler; Hannes Vogt; Oliver Fuhrer; Joost VandeVondele; Thomas C. Schulthess (SoftwareX, 2021)

GT4Py: High Performance Stencils for Weather and Climate Applications using Python. - Enrique G. Paredes; Linus Groner; Stefano Ubbiali; Hannes Vogt; Alberto Madonna; Kean Mariotti; Felipe A. Cruz; Lucas Benedicic; Mauro Bianco; Joost VandeVondele; Thomas C. Schulthess (CoRR, 2023)

Evolving HPC services to enable ML workloads on HPE Cray EX. - Stefano Schuppli; Fawzi Mohamed; Henrique Mendonça; Nina Mujkanovic; Elia Palme; Dino Conciatore; Lukas Drescher; Miguel Gila; Pim Witlox; Joost VandeVondele; Maxime Martinasso; Thomas C. Schulthess; et al. (CoRR, 2025)