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GPAW: An open Python package for electronic structure calculations.
Mortensen JJ, Larsen AH, Kuisma M, Ivanov AV, Taghizadeh A, Peterson A, Haldar A, Dohn AO, Schäfer C, Jónsson EÖ, Hermes ED, Nilsson FA, Kastlunger G, Levi G, Jónsson H, Häkkinen H, Fojt J, Kangsabanik J, Sødequist J, Lehtomäki J, Heske J, Enkovaara J, Winther KT, Dulak M, Melander MM, Ovesen M, Louhivuori M, Walter M, Gjerding M, Lopez-Acevedo O, Erhart P, Warmbier R, Würdemann R, Kaappa S, Latini S, Boland TM, Bligaard T, Skovhus T, Susi T, Maxson T, Rossi T, Chen X, Schmerwitz YLA, Schiøtz J, Olsen T, Jacobsen KW, Thygesen KS. Mortensen JJ, et al. Among authors: jacobsen kw. J Chem Phys. 2024 Mar 7;160(9):092503. doi: 10.1063/5.0182685. J Chem Phys. 2024. PMID: 38450733
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.
Enkovaara J, Rostgaard C, Mortensen JJ, Chen J, Dułak M, Ferrighi L, Gavnholt J, Glinsvad C, Haikola V, Hansen HA, Kristoffersen HH, Kuisma M, Larsen AH, Lehtovaara L, Ljungberg M, Lopez-Acevedo O, Moses PG, Ojanen J, Olsen T, Petzold V, Romero NA, Stausholm-Møller J, Strange M, Tritsaris GA, Vanin M, Walter M, Hammer B, Häkkinen H, Madsen GK, Nieminen RM, Nørskov JK, Puska M, Rantala TT, Schiøtz J, Thygesen KS, Jacobsen KW. Enkovaara J, et al. Among authors: jacobsen kw. J Phys Condens Matter. 2010 Jun 30;22(25):253202. doi: 10.1088/0953-8984/22/25/253202. Epub 2010 Jun 10. J Phys Condens Matter. 2010. PMID: 21393795
Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex.
Dohn AO, Jónsson EÖ, Levi G, Mortensen JJ, Lopez-Acevedo O, Thygesen KS, Jacobsen KW, Ulstrup J, Henriksen NE, Møller KB, Jónsson H. Dohn AO, et al. Among authors: jacobsen kw. J Chem Theory Comput. 2017 Dec 12;13(12):6010-6022. doi: 10.1021/acs.jctc.7b00621. Epub 2017 Nov 15. J Chem Theory Comput. 2017. PMID: 29083921
Conduction mechanism in a molecular hydrogen contact.
Thygesen KS, Jacobsen KW. Thygesen KS, et al. Among authors: jacobsen kw. Phys Rev Lett. 2005 Jan 28;94(3):036807. doi: 10.1103/PhysRevLett.94.036807. Epub 2005 Jan 27. Phys Rev Lett. 2005. PMID: 15698306 Free article.
Nanocrystalline metals: Roughness in flatland.
Schiøtz J, Jacobsen KW. Schiøtz J, et al. Among authors: jacobsen kw. Nat Mater. 2017 Oct 25;16(11):1059-1060. doi: 10.1038/nmat5015. Nat Mater. 2017. PMID: 29066829 No abstract available.
83 results