Ole Schütt

Profiles

Publications

  • Nature Commun. Eng., (2024) Feasibility test of per-flight contrail avoidance in commercial aviation.
  • Model. Simul. Mater. Sci. Eng., (2023) Roadmap on electronic structure codes in the exascale era.
  • J. Chem. Phys., (2023) Sparse tensor based nuclear gradients for periodic Hartree-Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation.
  • Parallel Comput., (2022) Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms.
  • Comput. Mater. Sci., (2020) AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows.
  • Nature Sci. Data, (2020) Materials Cloud, a platform for open computational science.
  • J. Chem. Phys., (2020) CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
  • J. Chem. Theory Comput., (2018) Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation.
  • Proceedings of the PASC Conference, (2017) Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI.
  • J. Phys. Condens. Matter, (2017) The atomic simulation environment - a Python library for working with atoms.
  • ETH Zürich Dissertation, (2016) Enabling Large Scale DFT Simulation with GPU Acceleration and Machine Learning.
  • John Wiley & Sons, (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
  • Comput. Phys. Commun., (2015) Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution.
  • J. Math. Chem., (2014) ZIBgridfree: efficient conformational analysis by partition-of-unity coupling.
  • J. Comput. Chem., (2013) Spectroscopic fingerprints of toroidal nuclear quantum delocalization via ab initio path integral simulations.
  • DAGM Pattern Recognition, (2009) Image-Based Lunar Surface Reconstruction.