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

@article{Kuhne2020CP2KAE,
  title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.},
  author={T. D. Kuhne and M. Iannuzzi and M. D. Ben and V. Rybkin and P. Seewald and Frederick Stein and T. Laino and R. Khaliullin and Ole Schutt and F. Schiffmann and Dorothea Golze and J. Wilhelm and S. Chulkov and M. H. Bani-Hashemian and V. Weber and Urban Borstnik and M. Taillefumier and Alice Shoshana Jakobovits and A. Lazzaro and Hans Pabst and Tiziano Muller and Robert Schade and M. Guidon and S. Andermatt and Nico Holmberg and G. Schenter and Anna Hehn and Augustin Bussy and Fabian Belleflamme and G. Tabacchi and Andreas Gloss and Michael Lass and Iain Bethune and C. J. Mundy and Christian Plessl and M. Watkins and J. VandeVondele and M. Krack and J. Hutter},
  journal={The Journal of chemical physics},
  year={2020},
  volume={152 19},
  pages={
          194103
        }
}
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review… Expand
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