GPAW: An open Python package for electronic structure calculations
Artikel i vetenskaplig tidskrift, 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.
Författare
Jens Jorgen Mortensen
Danmarks Tekniske Universitet (DTU)
Ask Hjorth Larsen
Danmarks Tekniske Universitet (DTU)
Mikael Kuisma
Danmarks Tekniske Universitet (DTU)
Aleksei V. Ivanov
Riverlane Ltd
Alireza Taghizadeh
Danmarks Tekniske Universitet (DTU)
Andrew Peterson
Brown Univ, Sch Engn
Anubhab Haldar
Boston University
Asmus Ougaard Dohn
Háskóli Íslands
Danmarks Tekniske Universitet (DTU)
Christian Schäfer
Chalmers, Fysik, Kondenserad materie- och materialteori
Elvar Orn Jonsson
Háskóli Íslands
Eric D. Hermes
Quantum Si, 29 Business Pk Dr
Fredrik Andreas Nilsson
Danmarks Tekniske Universitet (DTU)
Georg Kastlunger
Danmarks Tekniske Universitet (DTU)
Gianluca Levi
Háskóli Íslands
Hannes Jonsson
Háskóli Íslands
Hannu Hakkinen
Jyväskylän Yliopisto
Jakub Fojt
Chalmers, Fysik, Kondenserad materie- och materialteori
Jiban Kangsabanik
Danmarks Tekniske Universitet (DTU)
Joachim Sodequist
Danmarks Tekniske Universitet (DTU)
Jouko Lehtomaki
Aalto-Yliopisto
Julian Heske
Danmarks Tekniske Universitet (DTU)
Jussi Enkovaara
CSC IT Ctr Sci Ltd
Kirsten Trostrup Winther
SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis
Marcin Dulak
Danmarks Tekniske Universitet (DTU)
Marko M. Melander
Jyväskylän Yliopisto
Martin Ovesen
Danmarks Tekniske Universitet (DTU)
Martti Louhivuori
CSC IT Ctr Sci Ltd
Michael Walter
Albert-Ludwigs-Universität Freiburg
Morten Gjerding
Danmarks Tekniske Universitet (DTU)
Olga Lopez-Acevedo
Univ Antioquia UdeA
Paul Erhart
Chalmers, Fysik, Kondenserad materie- och materialteori
Robert Warmbier
University of Witwatersrand
Rolf Wuerdemann
Albert-Ludwigs-Universität Freiburg
Sami Kaappa
Tampereen Yliopisto
Simone Latini
Danmarks Tekniske Universitet (DTU)
Tara Maria Boland
Danmarks Tekniske Universitet (DTU)
Thomas Bligaard
Danmarks Tekniske Universitet (DTU)
Thorbjorn Skovhus
Danmarks Tekniske Universitet (DTU)
Toma Susi
Universität Wien
Tristan Maxson
Univ Alabama, Dept Chem & Biol Engn
Tuomas Rossi
CSC IT Ctr Sci Ltd
Xi Chen
Lanzhou Univ
Yorick Leonard A. Schmerwitz
Háskóli Íslands
Jakob Schiotz
Danmarks Tekniske Universitet (DTU)
Thomas Olsen
Danmarks Tekniske Universitet (DTU)
Karsten Wedel Jacobsen
Danmarks Tekniske Universitet (DTU)
Kristian Sommer Thygesen
Danmarks Tekniske Universitet (DTU)
Journal of Chemical Physics
0021-9606 (ISSN) 1089-7690 (eISSN)
Vol. 160 9 092503Strong-Coupling for Optimal Plasmon-Catalysis
Europeiska kommissionen (EU) (EC/HE/101065117), 2023-01-12 -- 2025-01-11.
Ämneskategorier
Atom- och molekylfysik och optik
Teoretisk kemi
DOI
10.1063/5.0182685
PubMed
38450733