GPAW: An open Python package for electronic structure calculations
Journal article, 2024
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
Jens Jorgen Mortensen
Technical University of Denmark (DTU)
Ask Hjorth Larsen
Technical University of Denmark (DTU)
Mikael Kuisma
Technical University of Denmark (DTU)
Aleksei V. Ivanov
Riverlane Ltd
Alireza Taghizadeh
Technical University of Denmark (DTU)
Andrew Peterson
Brown University
Anubhab Haldar
Boston University
Asmus Ougaard Dohn
Technical University of Denmark (DTU)
University of Iceland
Christian Schäfer
Chalmers, Physics, Condensed Matter and Materials Theory
Elvar Orn Jonsson
University of Iceland
Eric D. Hermes
Quantum Si, 29 Business Pk Dr
Fredrik Andreas Nilsson
Technical University of Denmark (DTU)
Georg Kastlunger
Technical University of Denmark (DTU)
Gianluca Levi
University of Iceland
Hannes Jonsson
University of Iceland
Hannu Hakkinen
University of Jyväskylä
Jakub Fojt
Chalmers, Physics, Condensed Matter and Materials Theory
Jiban Kangsabanik
Technical University of Denmark (DTU)
Joachim Sodequist
Technical University of Denmark (DTU)
Jouko Lehtomaki
Aalto University
Julian Heske
Technical University of Denmark (DTU)
Jussi Enkovaara
CSC IT Ctr Sci Ltd
Kirsten Trostrup Winther
SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis
Marcin Dulak
Technical University of Denmark (DTU)
Marko M. Melander
University of Jyväskylä
Martin Ovesen
Technical University of Denmark (DTU)
Martti Louhivuori
CSC IT Ctr Sci Ltd
Michael Walter
University of Freiburg
Morten Gjerding
Technical University of Denmark (DTU)
Olga Lopez-Acevedo
Univ Antioquia UdeA
Paul Erhart
Chalmers, Physics, Condensed Matter and Materials Theory
Robert Warmbier
University of Witwatersrand
Rolf Wuerdemann
University of Freiburg
Sami Kaappa
University of Tampere
Simone Latini
Technical University of Denmark (DTU)
Tara Maria Boland
Technical University of Denmark (DTU)
Thomas Bligaard
Technical University of Denmark (DTU)
Thorbjorn Skovhus
Technical University of Denmark (DTU)
Toma Susi
University of Vienna
Tristan Maxson
Univ Alabama, Dept Chem & Biol Engn
Tuomas Rossi
CSC IT Ctr Sci Ltd
Xi Chen
Lanzhou Univ
Yorick Leonard A. Schmerwitz
University of Iceland
Jakob Schiotz
Technical University of Denmark (DTU)
Thomas Olsen
Technical University of Denmark (DTU)
Karsten Wedel Jacobsen
Technical University of Denmark (DTU)
Kristian Sommer Thygesen
Technical University of Denmark (DTU)
Journal of Chemical Physics
0021-9606 (ISSN) 1089-7690 (eISSN)
Vol. 160 9 092503Strong-Coupling for Optimal Plasmon-Catalysis
European Commission (EC) (EC/HE/101065117), 2023-01-12 -- 2025-01-11.
Subject Categories
Atom and Molecular Physics and Optics
Theoretical Chemistry
DOI
10.1063/5.0182685
PubMed
38450733