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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. Among authors: refson k. Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000. Science. 2016. PMID: 27013736 Free article.
Density functional theory in the solid state.
Hasnip PJ, Refson K, Probert MI, Yates JR, Clark SJ, Pickard CJ. Hasnip PJ, et al. Among authors: refson k. Philos Trans A Math Phys Eng Sci. 2014 Feb 10;372(2011):20130270. doi: 10.1098/rsta.2013.0270. Print 2014 Mar 13. Philos Trans A Math Phys Eng Sci. 2014. PMID: 24516184 Free PMC article.
A local Fock-exchange potential in Kohn-Sham equations.
Hollins TW, Clark SJ, Refson K, Gidopoulos NI. Hollins TW, et al. Among authors: refson k. J Phys Condens Matter. 2017 Feb 1;29(4):04LT01. doi: 10.1088/1361-648X/29/4/04LT01. Epub 2016 Nov 29. J Phys Condens Matter. 2017. PMID: 27897132
Nanoscale momentum-resolved vibrational spectroscopy.
Hage FS, Nicholls RJ, Yates JR, McCulloch DG, Lovejoy TC, Dellby N, Krivanek OL, Refson K, Ramasse QM. Hage FS, et al. Among authors: refson k. Sci Adv. 2018 Jun 15;4(6):eaar7495. doi: 10.1126/sciadv.aar7495. eCollection 2018 Jun. Sci Adv. 2018. PMID: 29951584 Free PMC article.
Pressure-induced Pb-Pb bonding and phase transition in Pb2SnO4.
Spahr D, Stękiel M, Zimmer D, Bayarjargal L, Bunk K, Morgenroth W, Milman V, Refson K, Jochym D, Byrne PJP, Winkler B. Spahr D, et al. Among authors: refson k. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020 Dec 1;76(Pt 6):979-991. doi: 10.1107/S205252062001238X. Epub 2020 Nov 3. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020. PMID: 33289710 Free PMC article.
69 results