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

Thomas D. Kuehne*, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z. Khaliullin, Ole Schutt, Florian Schiffmann, Dorothea Golze, Jan Wilhelm, Sergey Chulkov, Mohammad Hossein Bani-Hashemian, Valery Weber, Urban Borstnik, Mathieu Taillefumier, Alice Shoshana Jakobovits, Alfio Lazzaro, Hans PabstTiziano Mueller, Robert Schade, Manuel Guidon, Samuel Andermatt, Nico Holmberg, Gregory K. Schenter, Anna Hehn, Augustin Bussy, Fabian Belleflamme, Gloria Tabacchi, Andreas Gloss, Michael Lass, Iain Bethune, Christopher J. Mundy, Christian Plessl, Matt Watkins, Joost VandeVondele, Matthias Krack, Jurg Hutter

*Corresponding author for this work

Research output: Contribution to journalReview ArticleScientificpeer-review

239 Citations (Scopus)
50 Downloads (Pure)

Abstract

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 revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

Original languageEnglish
Article number0007045
Number of pages47
JournalJournal of Chemical Physics
Volume152
Issue number19
DOIs
Publication statusPublished - 21 May 2020
MoE publication typeA2 Review article in a scientific journal

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • RANDOM-PHASE-APPROXIMATION
  • LOCALIZED WANNIER FUNCTIONS
  • CONSISTENT-FIELD THEORY
  • LONG-RANGE INTERACTIONS
  • DER-WAALS INTERACTIONS
  • AB-INITIO CALCULATIONS
  • NMR CHEMICAL-SHIFTS
  • PARTICLE MESH EWALD
  • PLANE-WAVES SCHEME

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