GPAW: An open Python package for electronic structure calculations

Jens Jørgen Mortensen; Ask Hjorth Larsen; Mikael Kuisma; Aleksei V. Ivanov; Alireza Taghizadeh; Andrew Peterson; Anubhab Haldar; Asmus Ougaard Dohn; Christian Schäfer; Elvar Örn Jónsson; Eric D. Hermes; Fredrik Andreas Nilsson; Georg Kastlunger; Gianluca Levi; Hannes Jónsson; Hannu Häkkinen; Jakub Fojt; Jiban Kangsabanik; Joachim Sødequist; Jouko Lehtomäki; Julian Heske; Jussi Enkovaara; Kirsten Trøstrup Winther; Marcin Dulak; Marko M. Melander; Martin Ovesen; Martti Louhivuori; Michael Walter; Morten Gjerding; Olga Lopez-Acevedo; Paul Erhart; Robert Warmbier; Rolf Würdemann; Sami Kaappa; Simone Latini; Tara Maria Boland; Thomas Bligaard; Thorbjørn Skovhus; Toma Susi; Tristan Maxson; Tuomas Rossi; Xi Chen; Yorick Leonard A. Schmerwitz; Jakob Schiøtz; Thomas Olsen; Karsten Wedel Jacobsen; Kristian Sommer Thygesen

doi:10.1063/5.0182685

GPAW: An open Python package for electronic structure calculations

Jens Jørgen Mortensen^*
, Ask Hjorth Larsen
, Mikael Kuisma
, Aleksei V. Ivanov
, Alireza Taghizadeh
, Andrew Peterson
, Anubhab Haldar
, Asmus Ougaard Dohn
, Christian Schäfer
, Elvar Örn Jónsson
, Eric D. Hermes
, Fredrik Andreas Nilsson
, Georg Kastlunger
, Gianluca Levi
, Hannes Jónsson
, Hannu Häkkinen
, Jakub Fojt
, Jiban Kangsabanik
, Joachim Sødequist
, Jouko Lehtomäki

Julian Heske, Jussi Enkovaara, Kirsten Trøstrup Winther, Marcin Dulak, Marko M. Melander, Martin Ovesen, Martti Louhivuori, Michael Walter, Morten Gjerding, Olga Lopez-Acevedo, Paul Erhart, Robert Warmbier, Rolf Würdemann, Sami Kaappa, Simone Latini, Tara Maria Boland, Thomas Bligaard, Thorbjørn Skovhus, Toma Susi, Tristan Maxson, Tuomas Rossi, Xi Chen, Yorick Leonard A. Schmerwitz, Jakob Schiøtz, Thomas Olsen, Karsten Wedel Jacobsen, Kristian Sommer Thygesen

^*Corresponding author for this work

Physics

Research output: Contribution to journal › Article › Scientific › peer-review

240 Citations (Scopus)

205 Downloads (Pure)

Abstract

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe-Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn-Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.

Original language	English
Article number	092503
Journal	Journal of Chemical Physics
Volume	160
Issue number	9
DOIs	https://doi.org/10.1063/5.0182685
Publication status	Published - 7 Mar 2024
Publication type	A1 Journal article-refereed

Funding

K.S.T. acknowledges funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program Grant No. 773122 (LIMA) and Grant Agreement No. 951786 (NOMAD CoE). K.S.T. is a Villum Investigator supported by VILLUM FONDEN (Grant No. 37789). Funding for A.O.D., G.L., and Y.L.A.S. was provided by the Icelandic Research Fund (Grant Nos. 196279, 217734, and 217751, respectively). F.N. has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 899987. M.M.M. was supported by the Academy of Finland (Grant No. 338228). T.O. acknowledges support from the Villum Foundation Grant No. 00029378. S.K. and K.W.J. acknowledge support from the VILLUM Center for Science of Sustainable Fuels and Chemicals, which is funded by the VILLUM Fonden research (Grant No. 9455). T.B. was funded by the Danish National Research Foundation (DNRF Grant No. 146). J.S. acknowledges funding from the Independent Research Fund Denmark (DFF-FTP) through Grant No. 9041-00161B. C.S. acknowledges support from the Swedish Research Council (VR) through Grant No. 2016-06059 and funding from the Horizon Europe research and innovation program of the European Union under the Marie Skłodowska-Curie Grant Agreement No. 101065117. Partially funded by the European Union. The views and opinions expressed are, however, those of the author(s) only and do not necessarily reflect those of the European Union or REA. Neither the European Union nor the granting authority can be held responsible for them. T.S. received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (Grant Agreement No. 756277-ATMEN). O.L.-A. has been supported by Minciencias and the University of Antioquia (Colombia). K.T.W. was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Catalysis Science Program, and the SUNCAT Center for Interface Science and Catalysis. G.K. acknowledges funding from V-Sustain: The VILLUM Centre for the Science of Sustainable Fuels and Chemicals (Grant No. 9455). Additional funding: Knut and Alice Wallenberg Foundation (Grant No. 2019.0140; J.F. and P.E.), the Swedish Research Council (Grant No. 2020-04935; J.F. and P.E.), the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 101065117 (C.S.). Computations and code development work have been enabled by the resources provided by the Niflheim Linux cluster supercomputer installed at the Department of Physics at the Technical University of Denmark, CSC–IT Center for Science, Finland, through national supercomputers and through access to the LUMI supercomputer owned by the EuroHPC Joint Undertaking, and the National Academic Infrastructure for Supercomputing in Sweden (NAISS) at NSC, PDC, and C3SE, partially funded by the Swedish Research Council through Grant Agreement No. 2022-06725. We gratefully acknowledge these organizations for providing computational resources and facilities. K.S.T. acknowledges funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program Grant No. 773122 (LIMA) and Grant Agreement No. 951786 (NOMAD CoE). K.S.T. is a Villum Investigator supported by VILLUM FONDEN (Grant No. 37789). Funding for A.O.D., G.L., and Y.L.A.S. was provided by the Icelandic Research Fund (Grant Nos. 196279, 217734, and 217751, respectively). F.N. has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 899987. M.M.M. was supported by the Academy of Finland (Grant No. 338228). T.O. acknowledges support from the Villum Foundation Grant No. 00029378. S.K. and K.W.J. acknowledge support from the VILLUM Center for Science of Sustainable Fuels and Chemicals, which is funded by the VILLUM Fonden research (Grant No. 9455). T.B. was funded by the Danish National Research Foundation (DNRF Grant No. 146). J.S. acknowledges funding from the Independent Research Fund Denmark (DFF-FTP) through Grant No. 9041-00161B. C.S. acknowledges support from the Swedish Research Council (VR) through Grant No. 2016-06059 and funding from the Horizon Europe research and innovation program of the European Union under the Marie Skłodowska-Curie Grant Agreement No. 101065117. Partially funded by the European Union. The views and opinions expressed are, however, those of the author(s) only and do not necessarily reflect those of the European Union or REA. Neither the European Union nor the granting authority can be held responsible for them. T.S. received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (Grant Agreement No. 756277-ATMEN). O.L.-A. has been supported by Minciencias and the University of Antioquia (Colombia). K.T.W. was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Catalysis Science Program, and the SUNCAT Center for Interface Science and Catalysis. G.K. acknowledges funding from V-Sustain: The VILLUM Centre for the Science of Sustainable Fuels and Chemicals (Grant No. 9455). Additional funding: Knut and Alice Wallenberg Foundation (Grant No. 2019.0140; J.F. and P.E.), the Swedish Research Council (Grant No. 2020-04935; J.F. and P.E.), the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 101065117 (C.S.). Computations and code development work have been enabled by the resources provided by the Niflheim Linux cluster supercomputer installed at the Department of Physics at the Technical University of Denmark, CSC-IT Center for Science, Finland, through national supercomputers and through access to the LUMI supercomputer owned by the EuroHPC Joint Undertaking, and the National Academic Infrastructure for Supercomputing in Sweden (NAISS) at NSC, PDC, and C3SE, partially funded by the Swedish Research Council through Grant Agreement No. 2022-06725. We gratefully acknowledge these organizations for providing computational resources and facilities.

Funders	Funder number
VILLUM Centre for the Science of Sustainable Fuels and Chemicals
Universidad de Antioquia
The Office of Basic Energy Sciences (BES), Department of Energy, Washington DC
European High Performance Computing Joint Undertaking
Danmarks Frie Forskningsfond
VILLUM Center for Science
CSC – IT Center for Science
U.S. Department of Energy
China Scholarship Council
Catalysis Science Program
French Embassy in Canada’s Office of Science and Technology
Danmarks Tekniske Universitet, DTU
European Research Council
Chemical Sciences, Geosciences, and Biosciences Division
European Commission	756277-ATMEN
National Academic Infrastructure for Supercomputing	2022-06725
Horizon 2020 Framework Programme	951786, 773122
Villum Fonden	00029378, 37789
H2020 Marie Skłodowska-Curie Actions	899987
Knut och Alice Wallenbergs Stiftelse	2019.0140, 2020-04935
Icelandic Centre for Research	217751, 196279, 217734
Strategic Research Council at the Research Council of Finland	338228
Horizon Europe research and innovation program of the European Union	101065117
Danmarks Grundforskningsfond	146
Vetenskapsrådet	2016-06059
DFF-FTP	9041-00161B
VILLUM Fonden research	9455

Publication forum classification

Publication forum level 1

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/5.0182685Licence: CC BY

092503_1_5.0182685Final published version, 6.59 MBLicence: CC BY

https://urn.fi/URN:NBN:fi:tuni-202404043291Licence: CC BY

Cite this

Mortensen, J. J., Larsen, A. H., Kuisma, M., Ivanov, A. V., Taghizadeh, A., Peterson, A., Haldar, A., Dohn, A. O., Schäfer, C., Jónsson, E. Ö., Hermes, E. D., Nilsson, F. A., Kastlunger, G., Levi, G., Jónsson, H., Häkkinen, H., Fojt, J., Kangsabanik, J., Sødequist, J., ... Thygesen, K. S. (2024). GPAW: An open Python package for electronic structure calculations. Journal of Chemical Physics, 160(9), Article 092503. https://doi.org/10.1063/5.0182685

@article{b390174c1a104bfebac180496aa78e2c,

title = "GPAW: An open Python package for electronic structure calculations",

abstract = "We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe-Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn-Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.",

author = "Mortensen, \{Jens J{\o}rgen\} and Larsen, \{Ask Hjorth\} and Mikael Kuisma and Ivanov, \{Aleksei V.\} and Alireza Taghizadeh and Andrew Peterson and Anubhab Haldar and Dohn, \{Asmus Ougaard\} and Christian Sch{\"a}fer and J{\'o}nsson, \{Elvar {\"O}rn\} and Hermes, \{Eric D.\} and Nilsson, \{Fredrik Andreas\} and Georg Kastlunger and Gianluca Levi and Hannes J{\'o}nsson and Hannu H{\"a}kkinen and Jakub Fojt and Jiban Kangsabanik and Joachim S{\o}dequist and Jouko Lehtom{\"a}ki and Julian Heske and Jussi Enkovaara and Winther, \{Kirsten Tr{\o}strup\} and Marcin Dulak and Melander, \{Marko M.\} and Martin Ovesen and Martti Louhivuori and Michael Walter and Morten Gjerding and Olga Lopez-Acevedo and Paul Erhart and Robert Warmbier and Rolf W{\"u}rdemann and Sami Kaappa and Simone Latini and Boland, \{Tara Maria\} and Thomas Bligaard and Thorbj{\o}rn Skovhus and Toma Susi and Tristan Maxson and Tuomas Rossi and Xi Chen and Schmerwitz, \{Yorick Leonard A.\} and Jakob Schi{\o}tz and Thomas Olsen and Jacobsen, \{Karsten Wedel\} and Thygesen, \{Kristian Sommer\}",

note = "Publisher Copyright: {\textcopyright} 2024 Author(s).",

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month = mar,

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doi = "10.1063/5.0182685",

language = "English",

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Mortensen, JJ, Larsen, AH, Kuisma, M, Ivanov, AV, Taghizadeh, A, Peterson, A, Haldar, A, Dohn, AO, Schäfer, C, Jónsson, EÖ, Hermes, ED, Nilsson, FA, Kastlunger, G, Levi, G, Jónsson, H, Häkkinen, H, Fojt, J, Kangsabanik, J, Sødequist, J, Lehtomäki, J, Heske, J, Enkovaara, J, Winther, KT, Dulak, M, Melander, MM, Ovesen, M, Louhivuori, M, Walter, M, Gjerding, M, Lopez-Acevedo, O, Erhart, P, Warmbier, R, Würdemann, R, Kaappa, S, Latini, S, Boland, TM, Bligaard, T, Skovhus, T, Susi, T, Maxson, T, Rossi, T, Chen, X, Schmerwitz, YLA, Schiøtz, J, Olsen, T, Jacobsen, KW & Thygesen, KS 2024, 'GPAW: An open Python package for electronic structure calculations', Journal of Chemical Physics, vol. 160, no. 9, 092503. https://doi.org/10.1063/5.0182685

TY - JOUR

T1 - GPAW

T2 - An open Python package for electronic structure calculations

AU - Mortensen, Jens Jørgen

AU - Larsen, Ask Hjorth

AU - Kuisma, Mikael

AU - Ivanov, Aleksei V.

AU - Taghizadeh, Alireza

AU - Peterson, Andrew

AU - Haldar, Anubhab

AU - Dohn, Asmus Ougaard

AU - Schäfer, Christian

AU - Jónsson, Elvar Örn

AU - Hermes, Eric D.

AU - Nilsson, Fredrik Andreas

AU - Kastlunger, Georg

AU - Levi, Gianluca

AU - Jónsson, Hannes

AU - Häkkinen, Hannu

AU - Fojt, Jakub

AU - Kangsabanik, Jiban

AU - Sødequist, Joachim

AU - Lehtomäki, Jouko

AU - Heske, Julian

AU - Enkovaara, Jussi

AU - Winther, Kirsten Trøstrup

AU - Dulak, Marcin

AU - Melander, Marko M.

AU - Ovesen, Martin

AU - Louhivuori, Martti

AU - Walter, Michael

AU - Gjerding, Morten

AU - Lopez-Acevedo, Olga

AU - Erhart, Paul

AU - Warmbier, Robert

AU - Würdemann, Rolf

AU - Kaappa, Sami

AU - Latini, Simone

AU - Boland, Tara Maria

AU - Bligaard, Thomas

AU - Skovhus, Thorbjørn

AU - Susi, Toma

AU - Maxson, Tristan

AU - Rossi, Tuomas

AU - Chen, Xi

AU - Schmerwitz, Yorick Leonard A.

AU - Schiøtz, Jakob

AU - Olsen, Thomas

AU - Jacobsen, Karsten Wedel

AU - Thygesen, Kristian Sommer

PY - 2024/3/7

Y1 - 2024/3/7

N2 - We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe-Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn-Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.

AB - We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe-Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn-Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.

U2 - 10.1063/5.0182685

DO - 10.1063/5.0182685

M3 - Article

C2 - 38450733

AN - SCOPUS:85186997791

SN - 0021-9606

VL - 160

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 9

M1 - 092503

ER -

GPAW: An open Python package for electronic structure calculations

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