CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Thomas Kühne
1
,
Mauro Del Ben
3
,
Vladimir V Rybkin
2
,
Patrick Seewald
2
,
Frederick Stein
2
,
Teodoro Laino
4
,
Rustam Z. Khaliullin
5
,
Ole Schütt
6
,
Florian Schiffmann
7
,
Dorothea Golze
8
,
Jan Wilhelm
9
,
Sergey Chulkov
10
,
Mohammad Hossein Bani-Hashemian
11
,
Valéry Weber
4
,
Urban Borštnik
12
,
Mathieu Taillefumier
13
,
Alice Shoshana Jakobovits
13
,
ALFIO LAZZARO
14
,
Hans Pabst
15
,
Tiziano Müller
2
,
Robert Schade
16
,
Manuel Guidon
2
,
Samuel Andermatt
11
,
Nico Holmberg
17
,
G. K. Schenter
18
,
Anna Hehn
2
,
Augustin Bussy
2
,
Fabian Belleflamme
2
,
Gloria Tabacchi
19
,
Andreas Glöß
20
,
Michael Lass
16
,
Iain Bethune
21
,
Christopher R Mundy
18
,
Christian Plessl
16
,
Matthew W. Watkins
10
,
Joost VandeVondele
13
,
Matthias Krack
22
,
4
IBM Research Europe 4 , CH-8803 Rüschlikon, Switzerland
|
5
10
School of Mathematics and Physics, University of Lincoln 10 , Brayford Pool, Lincoln, United Kingdom
|
13
14
HPE Switzerland GmbH 14 , Basel, Switzerland
|
15
Intel Extreme Computing, Software and Systems 15 , Zürich, Switzerland
|
19
20
BASF SE 20 , Carl-Bosch-Straße 38, D-67056 Ludwigshafen am Rhein, Germany
|
21
Hartree Centre, Science and Technology Facilities Council 21 , Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom
|
Publication type: Journal Article
Publication date: 2020-05-19
scimago Q1
wos Q2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
PubMed ID:
33687235
Physical and Theoretical Chemistry
General Physics and Astronomy
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.
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GOST
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Kühne T. et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations // Journal of Chemical Physics. 2020. Vol. 152. No. 19. p. 194103.
GOST all authors (up to 50)
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Kühne T., Iannuzzi M., Del Ben M., Rybkin V. V., Seewald P., Stein F., Laino T., Khaliullin R. Z., Schütt O., Schiffmann F., Golze D., Wilhelm J., Chulkov S., Bani-Hashemian M. H., Weber V., Borštnik U., Taillefumier M., Jakobovits A. S., LAZZARO A., Pabst H., Müller T., Schade R., Guidon M., Andermatt S., Holmberg N., Schenter G. K., Hehn A., Bussy A., Belleflamme F., Tabacchi G., Glöß A., Lass M., Bethune I., Mundy C. R., Plessl C., Watkins M. W., VandeVondele J., Krack M., HUTTER J. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations // Journal of Chemical Physics. 2020. Vol. 152. No. 19. p. 194103.
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TY - JOUR
DO - 10.1063/5.0007045
UR - https://doi.org/10.1063/5.0007045
TI - CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T2 - Journal of Chemical Physics
AU - Kühne, Thomas
AU - Iannuzzi, Marcella
AU - Del Ben, Mauro
AU - Rybkin, Vladimir V
AU - Seewald, Patrick
AU - Stein, Frederick
AU - Laino, Teodoro
AU - Khaliullin, Rustam Z.
AU - Schütt, Ole
AU - Schiffmann, Florian
AU - Golze, Dorothea
AU - Wilhelm, Jan
AU - Chulkov, Sergey
AU - Bani-Hashemian, Mohammad Hossein
AU - Weber, Valéry
AU - Borštnik, Urban
AU - Taillefumier, Mathieu
AU - Jakobovits, Alice Shoshana
AU - LAZZARO, ALFIO
AU - Pabst, Hans
AU - Müller, Tiziano
AU - Schade, Robert
AU - Guidon, Manuel
AU - Andermatt, Samuel
AU - Holmberg, Nico
AU - Schenter, G. K.
AU - Hehn, Anna
AU - Bussy, Augustin
AU - Belleflamme, Fabian
AU - Tabacchi, Gloria
AU - Glöß, Andreas
AU - Lass, Michael
AU - Bethune, Iain
AU - Mundy, Christopher R
AU - Plessl, Christian
AU - Watkins, Matthew W.
AU - VandeVondele, Joost
AU - Krack, Matthias
AU - HUTTER, JÜRG
PY - 2020
DA - 2020/05/19
PB - AIP Publishing
SP - 194103
IS - 19
VL - 152
PMID - 33687235
SN - 0021-9606
SN - 1089-7690
ER -
Cite this
BibTex (up to 50 authors)
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@article{2020_Kühne,
author = {Thomas 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 Borštnik 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 G. 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 R Mundy and Christian Plessl and Matthew W. Watkins and Joost VandeVondele and Matthias Krack and JÜRG HUTTER},
title = {CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations},
journal = {Journal of Chemical Physics},
year = {2020},
volume = {152},
publisher = {AIP Publishing},
month = {may},
url = {https://doi.org/10.1063/5.0007045},
number = {19},
pages = {194103},
doi = {10.1063/5.0007045}
}
Cite this
MLA
Copy
Kühne, Thomas, et al. “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.” Journal of Chemical Physics, vol. 152, no. 19, May. 2020, p. 194103. https://doi.org/10.1063/5.0007045.