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)

Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code. - Jürg Hutter; Alessandro Curioni (Parallel Comput., 2005)

Ionic Liquids from A1C13. - Barbara Kirchner; Ari Seitsonen; Jürg Hutter; Bernd A. Hess (High Performance Computing in Science and Engineering, 2006)

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)

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)

Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics. - Oliver Sala; Hans Peter Lüthi; Antonio Togni; Marcella Iannuzzi; Jürg Hutter (J. Comput. Chem., 2015)

Porting of the DBCSR Library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi Systems. - Iain Bethune; Andreas Glöss; Jürg Hutter; Alfio Lazzaro; Hans Pabst; Fiona Reid (PARCO, 2017)

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)

DBCSR: A Blocked Sparse Tensor Algebra Library. - Ilia Sivkov; Patrick Seewald; Alfio Lazzaro; Jürg Hutter (PARCO, 2019)

DBCSR: A Library for Dense Matrix Multiplications on Distributed GPU-Accelerated Systems. - Ilia Sivkov; Alfio Lazzaro; Jürg Hutter (CoRR, 2019)

Enabling Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms. - Robert Schade; Tobias Kenter; Hossam Elgabarty; Michael Lass; Ole Schütt; Alfio Lazzaro; Hans Pabst; Stephan Mohr; Jürg Hutter; Thomas D. Kühne; Christian Plessl (CoRR, 2021)

Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. - Robert Schade; Tobias Kenter; Hossam Elgabarty; Michael Lass; Ole Schütt; Alfio Lazzaro; Hans Pabst; Stephan Mohr; Jürg Hutter; Thomas D. Kühne; Christian Plessl (Parallel Comput., 2022)