CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations.

  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 Teodoro Laino and R. Khaliullin and Ole Schutt and F. Schiffmann and Dorothea Golze and Jan 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 H. Pabst and Tiziano Muller and R. Schade and M. Guidon and Samuel Andermatt and Nico Holmberg and G. Schenter and Anna Hehn and A. 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={arXiv: Chemical Physics},
  • T. D. Kuhne, M. Iannuzzi, +36 authors J. Hutter
  • Published 2020
  • Computer Science, Physics, Chemistry
  • arXiv: Chemical Physics
  • 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… CONTINUE READING
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