GPAW: An open Python package for electronic structure calculations

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

doi:10.1063/5.0182685

Title: GPAW: An open Python package for electronic structure calculations

Journal Article · 07 March 2024 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0182685 · OSTI ID:2396806

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Technical Univ. of Denmark, Lyngby (Denmark); SLAC
Technical Univ. of Denmark, Lyngby (Denmark)
Riverlane, Cambridge (United Kingdom)
Brown Univ., Providence, RI (United States)
Boston Univ., MA (United States)
Technical Univ. of Denmark, Lyngby (Denmark); University of Iceland, Reykjavik (Iceland)
Chalmers University of Technology, Gothenburg (Sweden)
University of Iceland, Reykjavik (Iceland)
Quantum-Si 8, Branford, CT (United States)
Univ. of Jyvaskyla (Finland)
Aalto Univ. (Finland)
CSC–IT Center for Science Ltd., Espoo (Finland)
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis
Univ. of Freiburg (Germany)
University of Antioquia UdeA, Medellin (Colombia)
Univ. of the Witwatersrand, Johannesburg (South Africa)
Tampere University (Finland)
Univ. of Vienna (Austria)
Univ. of Alabama, Tuscaloosa, AL (United States)
Lanzhou Univ. (China)

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.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 2396806

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 9 Vol. 160; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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The abTEM code: transmission electron microscopy from first principles Madsen, Jacob; Susi, Toma Open Research Europe, Vol. 1 https://doi.org/10.12688/openreseurope.13015.2	journal	January 2021
MyQueue: Task and workflow scheduling system Mortensen, Jens; Gjerding, Morten; Thygesen, Kristian Journal of Open Source Software, Vol. 5, Issue 45 https://doi.org/10.21105/joss.01844	journal	January 2020
Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations Ivanov, Aleksei V.; Schmerwitz, Yorick L. A.; Levi, Gianluca SciPost Physics, Vol. 15, Issue 1 https://doi.org/10.21468/scipostphys.15.1.009	journal	July 2023
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy Golze, Dorothea; Dvorak, Marc; Rinke, Patrick Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00377	journal	July 2019
An Overview of Self-Consistent Field Calculations Within Finite Basis Sets Lehtola, Susi; Blockhuys, Frank; Van Alsenoy, Christian Molecules, Vol. 25, Issue 5 https://doi.org/10.3390/molecules25051218	journal	March 2020
Local structure and phase transitions of KNbO₃ Yoneda, Yasuhiro; Ohara, Koji; Nagata, Hajime Japanese Journal of Applied Physics, Vol. 57, Issue 11S https://doi.org/10.7567/jjap.57.11ub07	journal	September 2018

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
97 MATHEMATICS AND COMPUTING
Bethe-Salpeter equation
Kohn-Sham equation
density functional theory
electronic band structure
electronic structure methods
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projector augmented wave method

Title: GPAW: An open Python package for electronic structure calculations

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