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GPAW: An open Pytho...
GPAW: An open Python package for electronic structure calculations
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- Mortensen, Jens Jorgen (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Larsen, Ask Hjorth (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Kuisma, Mikael (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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show more...
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Ivanov, Aleksei V. (author)
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- Taghizadeh, Alireza (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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Peterson, Andrew (author)
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- Haldar, Anubhab (author)
- Boston University
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- Dohn, Asmus Ougaard (author)
- Háskóli Íslands,University of Iceland,Danmarks Tekniske Universitet,Technical University of Denmark
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- Schäfer, Christian, 1989 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Jonsson, Elvar Orn (author)
- Háskóli Íslands,University of Iceland
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Hermes, Eric D. (author)
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- Nilsson, Fredrik Andreas (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Kastlunger, Georg (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Levi, Gianluca (author)
- Háskóli Íslands,University of Iceland
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- Jonsson, Hannes (author)
- Háskóli Íslands,University of Iceland
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- Hakkinen, Hannu (author)
- Jyväskylän Yliopisto,University of Jyväskylä
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- Fojt, Jakub, 1996 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Kangsabanik, Jiban (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Sodequist, Joachim (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Lehtomaki, Jouko (author)
- Aalto-Yliopisto,Aalto University
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- Heske, Julian (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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Enkovaara, Jussi (author)
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Winther, Kirsten Trostrup (author)
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- Dulak, Marcin (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Melander, Marko M. (author)
- Jyväskylän Yliopisto,University of Jyväskylä
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- Ovesen, Martin (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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Louhivuori, Martti (author)
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- Walter, Michael (author)
- Albert-Ludwigs-Universität Freiburg,University of Freiburg
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- Gjerding, Morten (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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Lopez-Acevedo, Olga (author)
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- Erhart, Paul, 1978 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Warmbier, Robert (author)
- University of Witwatersrand
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- Wuerdemann, Rolf (author)
- Albert-Ludwigs-Universität Freiburg,University of Freiburg
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- Kaappa, Sami (author)
- Tampereen Yliopisto,University of Tampere
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- Latini, Simone (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Boland, Tara Maria (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Bligaard, Thomas (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Skovhus, Thorbjorn (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Susi, Toma (author)
- Universität Wien,University of Vienna
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Maxson, Tristan (author)
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Rossi, Tuomas (author)
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Chen, Xi (author)
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- Schmerwitz, Yorick Leonard A. (author)
- Háskóli Íslands,University of Iceland
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- Schiotz, Jakob (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Olsen, Thomas (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Jacobsen, Karsten Wedel (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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- Thygesen, Kristian Sommer (author)
- Danmarks Tekniske Universitet,Technical University of Denmark
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(creator_code:org_t)
- 2024
- 2024
- English.
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In: Journal of Chemical Physics. - 1089-7690 .- 0021-9606. ; 160:9
- Related links:
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https://research.cha... (primary) (free)
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https://research.cha...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Publication and Content Type
- art (subject category)
- ref (subject category)
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- By the author/editor
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Mortensen, Jens ...
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Larsen, Ask Hjor ...
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Kuisma, Mikael
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Ivanov, Aleksei ...
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Taghizadeh, Alir ...
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Peterson, Andrew
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show more...
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Haldar, Anubhab
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Dohn, Asmus Ouga ...
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Schäfer, Christi ...
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Jonsson, Elvar O ...
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Hermes, Eric D.
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Nilsson, Fredrik ...
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Kastlunger, Geor ...
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Levi, Gianluca
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Jonsson, Hannes
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Hakkinen, Hannu
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Fojt, Jakub, 199 ...
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Kangsabanik, Jib ...
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Sodequist, Joach ...
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Lehtomaki, Jouko
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Heske, Julian
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Enkovaara, Jussi
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Winther, Kirsten ...
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Dulak, Marcin
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Melander, Marko ...
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Ovesen, Martin
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Louhivuori, Mart ...
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Walter, Michael
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Gjerding, Morten
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Lopez-Acevedo, O ...
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Erhart, Paul, 19 ...
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Warmbier, Robert
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Wuerdemann, Rolf
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Kaappa, Sami
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Latini, Simone
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Boland, Tara Mar ...
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Bligaard, Thomas
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Skovhus, Thorbjo ...
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Susi, Toma
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Maxson, Tristan
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Rossi, Tuomas
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Chen, Xi
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Schmerwitz, Yori ...
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Schiotz, Jakob
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Olsen, Thomas
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Jacobsen, Karste ...
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Thygesen, Kristi ...
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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and Atom and Molecul ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Theoretical Chem ...
- Articles in the publication
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Journal of Chemi ...
- By the university
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Chalmers University of Technology