CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations - University of Regensburg Publication Server

URN to cite this document:: urn:nbn:de:bvb:355-epub-459562
DOI to cite this document:: 10.5283/epub.45956

Kühne, Thomas D. ; Iannuzzi, Marcella ; Del Ben, Mauro ; Rybkin, Vladimir V.

; Seewald, Patrick ; Stein, Frederick ; Laino, Teodoro ; Khaliullin, Rustam Z. ; Schütt, Ole ; Schiffmann, Florian ; Golze, Dorothea

; Wilhelm, Jan ; Chulkov, Sergey ; Bani-Hashemian, Mohammad Hossein

; Weber, Valéry ; Borštnik, Urban ; Taillefumier, Mathieu ; Jakobovits, Alice Shoshana ; Lazzaro, Alfio ; Pabst, Hans ; Müller, Tiziano ; Schade, Robert ; Guidon, Manuel ; Andermatt, Samuel ; Holmberg, Nico ; Schenter, Gregory K. ; Hehn, Anna

; Bussy, Augustin ; Belleflamme, Fabian ; Tabacchi, Gloria ; Glöß, Andreas ; Lass, Michael ; Bethune, Iain ; Mundy, Christopher J. ; Plessl, Christian ; Watkins, Matt ; VandeVondele, Joost ; Krack, Matthias ; Hutter, Jürg

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Date of publication of this fulltext: 08 Jun 2021 12:37

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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 ...