CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
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.
Cite
@article{arxiv.2003.03868,
title = {CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations},
author = {Thomas D. Kühne and Marcella Iannuzzi and Mauro Del Ben and Vladimir V. Rybkin and Patrick Seewald and Frederick Stein and Teodoro Laino and Rustam Z. Khaliullin and Ole Schütt and Florian Schiffmann and Dorothea Golze and Jan Wilhelm and Sergey Chulkov and Mohammad Hossein Bani-Hashemian and Valéry Weber and Urban Borstnik and Mathieu Taillefumier and Alice Shoshana Jakobovits and Alfio Lazzaro and Hans Pabst and Tiziano Müller and Robert Schade and Manuel Guidon and Samuel Andermatt and Nico Holmberg and Gregory K. Schenter and Anna Hehn and Augustin Bussy and Fabian Belleflamme and Gloria Tabacchi and Andreas Glöß and Michael Lass and Iain Bethune and Christopher J. Mundy and Christian Plessl and Matt Watkins and Joost VandeVondele and Matthias Krack and Jürg Hutter},
journal= {arXiv preprint arXiv:2003.03868},
year = {2020}
}
Comments
51 pages, 5 figures