Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Enkovaara, Jussi; Rostgaard, C.; J. Mortensen, J.; Chen, Jun; Dułak, Marcin; Ferrighi, Lara; Gavnholt, Jeppe; Glinsvad, Christian; Haikola, V; Anton Hansen, Heine; H. Kristoffersen, Henrik; Kuisma, Mikael; Hjorth Larsen, Ask; Lehtovaara, Lauri; P. Ljungberg, Mathias; Lopez‐Acevedo, Olga; Georg Moses, Poul; Ojanen, Jussi; Olsen, Thomas; Petzold, Vivien; A. Romero, Nichols; Stausholm-Møller, Jess; Strange, Mikkel; A. Tritsaris, Georgios; Vanin, Marco; Walter, Michael; Hammer, Bjørk; Häkkinen, Hannu; K. H. Madsen, Georg; M. Nieminen, R.; K. Nørskov, Jens; J. Puska, M.; T. Rantala, Tapio; Schiøtz, Jakob; S. Thygesen, Kristian; W. Jacobsen, Karsten

doi:10.1088/0953-8984/22/25/253202

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Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Published in Journal of Physics Condensed Matter • Jun 10, 2010

Authors:

Jussi Enkovaara

C. Rostgaard

J. J. Mortensen

Abstract

Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical ch...

Subject

Density functional theory

Basis set

Time-dependent density functional theory

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