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 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},
  year={2020}
}
  • 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
    41 Citations
    Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs
    • PDF
    Low-Order Scaling G0W0 by Pair Atomic Density Fitting
    • 2
    • PDF
    Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS
    • Highly Influenced
    • PDF
    A coupled cluster framework for electrons and phonons.
    • 1
    • PDF
    ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases
    • PDF

    References

    SHOWING 1-10 OF 792 REFERENCES
    Linear system-size scaling methods for electronic-structure calculations.
    • 195
    Ab initio molecular dynamics using hybrid density functionals.
    • 156
    • PDF
    Car–Parrinello molecular dynamics
    • 77
    Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane.
    • 36
    • PDF
    PLUMED: A portable plugin for free-energy calculations with molecular dynamics
    • 966
    • PDF