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 092503

Strong-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

More information

Latest update

8/19/2024