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 Pabst; Tiziano 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

doi:10.1063/5.0007045

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 journal › Review Article › peer-review

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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 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 language	English
Article number	0007045
Number of pages	47
Journal	Journal of Chemical Physics
Volume	152
Issue number	19
DOIs	https://doi.org/10.1063/5.0007045
Publication status	Published - 21 May 2020
MoE publication type	A2 Review article, Literature review, Systematic review

Funding

T.D.K. received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant Agreement No. 716142). J.V. was supported by an ERC Starting Grant (No. 277910), V.V.R was supported by the Swiss National Science Foundation in the form of Ambizione Grant (No. PZ00P2_174227), and R.Z.K. was supported by the Natural Sciences and Engineering Research Council of Canada (NSERC) through Discovery Grants (RGPIN-2016-0505). T.D.K. and C.P. kindly acknowledges funding from Paderborn University's research award for "GreenIT". C.P. and M.L. received funding from the German Research Foundation (DFG) under the project PerficienCC (grant agreement No PL 595/2-1). G.K.S. and C.J.M. were supported by the Department of Energy's Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. UK based work was funded under the embedded CSE programme of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), Grant Nos. eCSE03-011, eCSE06-6, eCSE08-9, and eCSE13-17, and the EPSRC (EP/P022235/1) grant "Surface and Interface Toolkit for the Materials Chemistry Community." The project received funding via the CoE MaX as part of the Horizon 2020 program (Grant No. 824143), the Swiss Platform For Advanced Scientific Computing (PASC), and the National Centre of Competence in Research (NCCR) MARVEL. Computational resources were provided by the Swiss National Supercomputing Centre (CSCS) and Compute Canada. The generous allocation of computing time on the FPGA-based supercomputer "Noctua" at PC<SUP>2</SUP> is kindly acknowledged.

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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Cite this

Kuehne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schutt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Bani-Hashemian, M. H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., ... Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. Journal of Chemical Physics, 152(19), Article 0007045. https://doi.org/10.1063/5.0007045

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title = "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.",

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",

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

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year = "2020",

month = may,

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doi = "10.1063/5.0007045",

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Kuehne, TD, Iannuzzi, M, Del Ben, M, Rybkin, VV, Seewald, P, Stein, F, Laino, T, Khaliullin, RZ, Schutt, O, Schiffmann, F, Golze, D, Wilhelm, J, Chulkov, S, Bani-Hashemian, MH, Weber, V, Borstnik, U, Taillefumier, M, Jakobovits, AS, Lazzaro, A, Pabst, H, Mueller, T, Schade, R, Guidon, M, Andermatt, S, Holmberg, N, Schenter, GK, Hehn, A, Bussy, A, Belleflamme, F, Tabacchi, G, Gloss, A, Lass, M, Bethune, I, Mundy, CJ, Plessl, C, Watkins, M, VandeVondele, J, Krack, M & Hutter, J 2020, 'CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations', Journal of Chemical Physics, vol. 152, no. 19, 0007045. https://doi.org/10.1063/5.0007045

TY - JOUR

T1 - CP2K

T2 - An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

AU - Kuehne, Thomas D.

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 - Schutt, Ole

AU - Schiffmann, Florian

AU - Golze, Dorothea

AU - Wilhelm, Jan

AU - Chulkov, Sergey

AU - Bani-Hashemian, Mohammad Hossein

AU - Weber, Valery

AU - Borstnik, Urban

AU - Taillefumier, Mathieu

AU - Jakobovits, Alice Shoshana

AU - Lazzaro, Alfio

AU - Pabst, Hans

AU - Mueller, Tiziano

AU - Schade, Robert

AU - Guidon, Manuel

AU - Andermatt, Samuel

AU - Holmberg, Nico

AU - Schenter, Gregory K.

AU - Hehn, Anna

AU - Bussy, Augustin

AU - Belleflamme, Fabian

AU - Tabacchi, Gloria

AU - Gloss, Andreas

AU - Lass, Michael

AU - Bethune, Iain

AU - Mundy, Christopher J.

AU - Plessl, Christian

AU - Watkins, Matt

AU - VandeVondele, Joost

AU - Krack, Matthias

AU - Hutter, Jurg

N1 - | openaire: EC/H2020/824143/EU//MAX

PY - 2020/5/21

Y1 - 2020/5/21

N2 - 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.

AB - 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.

KW - DENSITY-FUNCTIONAL THEORY

KW - RANDOM-PHASE-APPROXIMATION

KW - LOCALIZED WANNIER FUNCTIONS

KW - CONSISTENT-FIELD THEORY

KW - LONG-RANGE INTERACTIONS

KW - DER-WAALS INTERACTIONS

KW - AB-INITIO CALCULATIONS

KW - NMR CHEMICAL-SHIFTS

KW - PARTICLE MESH EWALD

KW - PLANE-WAVES SCHEME

UR - https://www.scopus.com/pages/publications/85087855874

U2 - 10.1063/5.0007045

DO - 10.1063/5.0007045

M3 - Review Article

SN - 0021-9606

VL - 152

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 19

M1 - 0007045

ER -

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

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