GPAW: An open Python package for electronic structure calculations

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

doi:10.1063/5.0182685

articleThe Journal of Chemical PhysicsMar 7, 2024HYBRID OA

GPAW: An open Python package for electronic structure calculations

JJJens Jørgen Mortensen AHAsk Hjorth Larsen MKMikael Kuisma AVAleksei V. Ivanov ATAlireza Taghizadeh

Technical University of Denmark · Riverlane (United Kingdom) · +16 more institutions

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Abstract

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…

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Topics & keywords

Topics

Keywords

Python (programming language)
Computational science
Computer science
Electronic structure
Density functional theory
Physics
Quantum mechanics

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