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

Jussi Enkovaara; C. Rostgaard; J.J. Mortensen; Jingzhe Chen; M. Dulak; L. Ferrighi; J. Gavnholt; C. Glinsvad; V. Haikola; H.A. Hansen; H.H. Kristoffersen; Mikael Kuisma; A.H. Larsen; Lauri Lehtovaara; M. P. Ljungberg; O. Lopez-Acevedo; P.G. Moses; J. Ojanen; T. Olsen; V. Petzold; N.A. Romero; J. Stausholm; M. Strange; G.A . Tritsaris; M. Vanin; Michael Walter; B. Hammer; H. Häkkinen; G.K.H. Madsen; Risto M. Nieminen; J.K. Norskov; M. Puska; Tapio Rantala; J. Schiotz; K.S. Thygesen; K.W. Jacobsen

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

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

Jussi Enkovaara, C. Rostgaard, J.J. Mortensen, Jingzhe Chen, M. Dulak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H.A. Hansen, H.H. Kristoffersen, Mikael Kuisma, A.H. Larsen, Lauri Lehtovaara, M. P. Ljungberg, O. Lopez-Acevedo, P.G. Moses, J. Ojanen, T. Olsen, V. PetzoldN.A. Romero, J. Stausholm, M. Strange, G.A . Tritsaris, M. Vanin, Michael Walter, B. Hammer, H. Häkkinen, G.K.H. Madsen, Risto M. Nieminen, J.K. Norskov, M. Puska, Tapio Rantala, J. Schiotz, K.S. Thygesen, K.W. Jacobsen

Research output: Contribution to journal › Review Article › peer-review

1572 Citations (Scopus)

Original language	English
Article number	253202
Pages (from-to)	1-24
Number of pages	24
Journal	Journal of physics: Condensed matter
Volume	22
Issue number	25
DOIs	https://doi.org/10.1088/0953-8984/22/25/253202
Publication status	Published - 2010
MoE publication type	A2 Review article in a scientific journal

Keywords

Density-functional theory
Electronic structure calculations
Time-dependent density-functional theory

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10.1088/0953-8984/22/25/253202

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Enkovaara, J., Rostgaard, C., Mortensen, J. J., Chen, J., Dulak, M., Ferrighi, L., Gavnholt, J., Glinsvad, C., Haikola, V., Hansen, H. A., Kristoffersen, H. H., Kuisma, M., Larsen, A. H., Lehtovaara, L., Ljungberg, M. P., Lopez-Acevedo, O., Moses, P. G., Ojanen, J., Olsen, T., ... Jacobsen, K. W. (2010). Electronic structure calculations with GPAW: A real-space implementation of the projector augmented-wave method. Journal of physics: Condensed matter, 22(25), 1-24. [253202]. https://doi.org/10.1088/0953-8984/22/25/253202

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title = "Electronic structure calculations with GPAW: A real-space implementation of the projector augmented-wave method",

keywords = "Density-functional theory, Electronic structure calculations, Time-dependent density-functional theory, Density-functional theory, Electronic structure calculations, Time-dependent density-functional theory, Density-functional theory, Electronic structure calculations, Time-dependent density-functional theory",

author = "Jussi Enkovaara and C. Rostgaard and J.J. Mortensen and Jingzhe Chen and M. Dulak and L. Ferrighi and J. Gavnholt and C. Glinsvad and V. Haikola and H.A. Hansen and H.H. Kristoffersen and Mikael Kuisma and A.H. Larsen and Lauri Lehtovaara and Ljungberg, {M. P.} and O. Lopez-Acevedo and P.G. Moses and J. Ojanen and T. Olsen and V. Petzold and N.A. Romero and J. Stausholm and M. Strange and Tritsaris, {G.A .} and M. Vanin and Michael Walter and B. Hammer and H. H{\"a}kkinen and G.K.H. Madsen and Nieminen, {Risto M.} and J.K. Norskov and M. Puska and Tapio Rantala and J. Schiotz and K.S. Thygesen and K.W. Jacobsen",

year = "2010",

doi = "10.1088/0953-8984/22/25/253202",

language = "English",

volume = "22",

pages = "1--24",

journal = "Journal of physics: Condensed matter",

issn = "0953-8984",

publisher = "Institute of Physics Publishing ",

number = "25",

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Enkovaara, J, Rostgaard, C, Mortensen, JJ, Chen, J, Dulak, M, Ferrighi, L, Gavnholt, J, Glinsvad, C, Haikola, V, Hansen, HA, Kristoffersen, HH, Kuisma, M, Larsen, AH, Lehtovaara, L, Ljungberg, MP, Lopez-Acevedo, O, Moses, PG, Ojanen, J, Olsen, T, Petzold, V, Romero, NA, Stausholm, J, Strange, M, Tritsaris, GA, Vanin, M, Walter, M, Hammer, B, Häkkinen, H, Madsen, GKH, Nieminen, RM, Norskov, JK, Puska, M, Rantala, T, Schiotz, J, Thygesen, KS & Jacobsen, KW 2010, 'Electronic structure calculations with GPAW: A real-space implementation of the projector augmented-wave method', Journal of physics: Condensed matter, vol. 22, no. 25, 253202, pp. 1-24. https://doi.org/10.1088/0953-8984/22/25/253202

TY - JOUR

T1 - Electronic structure calculations with GPAW: A real-space implementation of the projector augmented-wave method

AU - Enkovaara, Jussi

AU - Rostgaard, C.

AU - Mortensen, J.J.

AU - Chen, Jingzhe

AU - Dulak, M.

AU - Ferrighi, L.

AU - Gavnholt, J.

AU - Glinsvad, C.

AU - Haikola, V.

AU - Hansen, H.A.

AU - Kristoffersen, H.H.

AU - Kuisma, Mikael

AU - Larsen, A.H.

AU - Lehtovaara, Lauri

AU - Ljungberg, M. P.

AU - Lopez-Acevedo, O.

AU - Moses, P.G.

AU - Ojanen, J.

AU - Olsen, T.

AU - Petzold, V.

AU - Romero, N.A.

AU - Stausholm, J.

AU - Strange, M.

AU - Tritsaris, G.A .

AU - Vanin, M.

AU - Walter, Michael

AU - Hammer, B.

AU - Häkkinen, H.

AU - Madsen, G.K.H.

AU - Nieminen, Risto M.

AU - Norskov, J.K.

AU - Puska, M.

AU - Rantala, Tapio

AU - Schiotz, J.

AU - Thygesen, K.S.

AU - Jacobsen, K.W.

PY - 2010

Y1 - 2010

KW - Density-functional theory

KW - Electronic structure calculations

KW - Time-dependent density-functional theory

KW - Density-functional theory

KW - Electronic structure calculations

KW - Time-dependent density-functional theory

KW - Density-functional theory

KW - Electronic structure calculations

KW - Time-dependent density-functional theory

U2 - 10.1088/0953-8984/22/25/253202

DO - 10.1088/0953-8984/22/25/253202

M3 - Review Article

VL - 22

SP - 1

EP - 24

JO - Journal of physics: Condensed matter

JF - Journal of physics: Condensed matter

SN - 0953-8984

IS - 25

M1 - 253202

ER -