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Reproducibility in density functional theory calculations of solids.
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S. Lejaeghere K, et al. Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000. Science. 2016. PMID: 27013736 Free article.
Effective modelling of the Seebeck coefficient of Fe2VAl.
Naydenov GA, Hasnip PJ, Lazarov VK, Probert MIJ. Naydenov GA, et al. Among authors: probert mij. J Phys Condens Matter. 2020 Mar 20;32(12):125401. doi: 10.1088/1361-648X/ab5867. Epub 2019 Nov 18. J Phys Condens Matter. 2020. PMID: 31739289 Free article.
Machine-learned acceleration for molecular dynamics in CASTEP.
Stenczel TK, El-Machachi Z, Liepuoniute G, Morrow JD, Bartók AP, Probert MIJ, Csányi G, Deringer VL. Stenczel TK, et al. Among authors: probert mij. J Chem Phys. 2023 Jul 28;159(4):044803. doi: 10.1063/5.0155621. J Chem Phys. 2023. PMID: 37497818
23 results