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Joost VandeVondele

Joost VandeVondele

D-Index & Metrics

Chemistry

D-Index
58
Citations
29490
World Ranking
10434
National Ranking
201

Overview

Joost VandeVondele is affiliated with ETH Zurich in Switzerland and has contributed extensively to fields in computer science and engineering. Their research spans several subfields, notably materials chemistry, electrical and electronic engineering, computer networks and communications, mechanics of materials, and artificial intelligence.

Their scientific work primarily addresses topics such as numerical methods in engineering, scientific computing and data management, stochastic gradient optimization techniques, advanced memory and neural computing, metal forming simulation techniques, high-velocity impact and material behavior, as well as spectroscopy and quantum chemical studies.

VandeVondele's publication record includes recent papers that have appeared in various journals and repositories. Key publications include:

  • CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, 2020, The Journal of Chemical Physics
  • Materials Cloud, a platform for open computational science, 2020, Repository for Publications and Research Data (ETH Zurich)
  • GridTools: A framework for portable weather and climate applications, 2021, SoftwareX
  • Large scale simulation of pressure induced phase-field fracture propagation using Utopia, 2021, Repository for Publications and Research Data (ETH Zurich)
  • GT4Py: High Performance Stencils for Weather and Climate Applications using Python, 2023, arXiv (Cornell University)

The scientist has collaborated frequently with several co-authors, including:

  • T. C. Schulthess
  • Patrick Zulian
  • Alena Kopaničáková
  • Maria Giuseppina Chiara Nestola
  • Nur Aiman Fadel

VandeVondele's works have been published repeatedly in specific venues such as:

  • Repository for Publications and Research Data (ETH Zurich)
  • arXiv (Cornell University)
  • Zenodo (CERN European Organization for Nuclear Research)
  • The Journal of Chemical Physics
  • SoftwareX

Best Publications

  • QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

    Joost VandeVondele;Matthias Krack;Fawzi Mohamed;Michele Parrinello

  • Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.

    Joost VandeVondele;Jürg Hutter

  • CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

    Thomas D. Kühne;Marcella Iannuzzi;Mauro Del Ben;Vladimir V. Rybkin

  • cp2k: atomistic simulations of condensed matter systems

    Juerg Hutter;Marcella Iannuzzi;Florian Schiffmann;Joost VandeVondele

  • Catalyst support effects on hydrogen spillover

    Waiz Karim;Waiz Karim;Clelia Spreafico;Armin Kleibert;Jens Gobrecht

  • A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations

    Alessandro Laio;Joost VandeVondele;Ursula Rothlisberger

  • An efficient orbital transformation method for electronic structure calculations

    Joost VandeVondele;Jürg Hutter

  • Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.

    Manuel Guidon;Jürg Hutter;Joost VandeVondele

  • The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

    Joost VandeVondele;Fawzi Mohamed;Fawzi Mohamed;Fawzi Mohamed;Matthias Krack;Matthias Krack;Matthias Krack;Jürg Hutter;Jürg Hutter;Jürg Hutter

  • Liquid Water from First Principles: Investigation of Different Sampling Approaches

    I-Feng W. Kuo;Christopher J. Mundy;Matthew J. Mcgrath;J. Ilja Siepmann

  • Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

    Jochen Schmidt;Joost VandeVondele;I-F W. Kuo;Daniel Sebastiani

  • Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets.

    Manuel Guidon;Jürg Hutter;Joost VandeVondele

  • Materials Cloud, a platform for open computational science.

    Leopold Talirz;Snehal Kumbhar;Elsa Passaro;Aliaksandr V Yakutovich

  • Ab initio molecular dynamics using hybrid density functionals

    Manuel Guidon;Florian Schiffmann;Jürg Hutter;Joost VandeVondele

  • D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations

    Alessandro Laio;Joost VandeVondele;Ursula Rothlisberger

  • Redox potentials and acidity constants from density functional theory based molecular dynamics.

    Jun Cheng;Xiandong Liu;Xiandong Liu;Joost VandeVondele;Marialore Sulpizi

  • Sparse matrix multiplication: The distributed block-compressed sparse row library

    Urban Borštnik;Joost VandeVondele;Valéry Weber;Jürg Hutter

  • Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase.

    Joost VandeVondele;Urban Borštnik;Jürg Hutter

  • A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods.

    Joost VandeVondele;Michiel Sprik

  • Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory

    Mauro Del Ben;Mandes Schönherr;Jürg Hutter;Joost VandeVondele

Frequent Co-Authors

Jürg Hutter
Jürg Hutter University of Zurich
Michiel Sprik
Michiel Sprik University of Cambridge
Ursula Rothlisberger
Ursula Rothlisberger École Polytechnique Fédérale de Lausanne
Alessandro Laio
Alessandro Laio International School for Advanced Studies
Christopher J. Mundy
Christopher J. Mundy Pacific Northwest National Laboratory
Jun Cheng
Jun Cheng Xiamen University
J. Ilja Siepmann
J. Ilja Siepmann University of Minnesota
Pavel Jungwirth
Pavel Jungwirth Czech Academy of Sciences
Marcella Iannuzzi
Marcella Iannuzzi University of Zurich

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