Author pages are created from data sourced from our academic publisher partnerships and public sources.

Publications Influence

Share This Author

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

- J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter
- Mathematics, Computer Science
- Comput. Phys. Commun.
- 15 April 2005

TLDR

cp2k: atomistic simulations of condensed matter systems

- Juerg Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele
- Computer Science
- 2014

TLDR

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

- A. Laio, J. VandeVondele, U. Rothlisberger
- Physics
- 11 April 2002

We present a fully Hamiltonian and computationally efficient scheme to include the electrostatic effects due to the classical environment in a Car–Parrinello mixed quantum Mechanics/molecular… Expand

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

- J. VandeVondele, Urban Borstnik, J. Hutter
- Physics, Medicine
- Journal of chemical theory and computation
- 14 March 2012

In this work, the applicability and performance of a linear scaling algorithm is investigated for three-dimensional condensed phase systems. A simple but robust approach based on the matrix sign… Expand

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

- J. VandeVondele, J. Hutter
- Chemistry, Medicine
- The Journal of chemical physics
- 18 September 2007

TLDR

Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.

- M. Guidon, J. Hutter, J. VandeVondele
- Physics, Medicine
- Journal of chemical theory and computation
- 1 July 2010

TLDR

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

- T. D. Kuhne, M. Iannuzzi, +36 authors J. Hutter
- Physics, Computer Science
- The Journal of chemical physics
- 8 March 2020

TLDR

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

- Urban Borstnik, J. VandeVondele, V. Weber, J. Hutter
- Computer Science
- Parallel Comput.
- 1 May 2014

TLDR

Liquid Water from First Principles: Investigation of Different Sampling Approaches

- I. W. Kuo, C. Mundy, +9 authors M. Parrinello
- Physics
- 3 August 2004

A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to investigate the reproducibility of different sampling approaches. These simulations… Expand

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

- M. Guidon, J. Hutter, J. VandeVondele
- Computer Science, Medicine
- Journal of chemical theory and computation
- 20 October 2009

TLDR

...

1

2

3

4

5

...