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Page 1
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: van setten mj, van speybroeck v. Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000. Science. 2016. PMID: 27013736 Free article.
GW100: Benchmarking G0W0 for Molecular Systems.
van Setten MJ, Caruso F, Sharifzadeh S, Ren X, Scheffler M, Liu F, Lischner J, Lin L, Deslippe JR, Louie SG, Yang C, Weigend F, Neaton JB, Evers F, Rinke P. van Setten MJ, et al. J Chem Theory Comput. 2015 Dec 8;11(12):5665-87. doi: 10.1021/acs.jctc.5b00453. Epub 2015 Nov 11. J Chem Theory Comput. 2015. PMID: 26642984 Free article.
GW100: A Plane Wave Perspective for Small Molecules.
Maggio E, Liu P, van Setten MJ, Kresse G. Maggio E, et al. Among authors: van setten mj. J Chem Theory Comput. 2017 Feb 14;13(2):635-648. doi: 10.1021/acs.jctc.6b01150. Epub 2017 Jan 31. J Chem Theory Comput. 2017. PMID: 28094981
ABINIT: Overview and focus on selected capabilities.
Romero AH, Allan DC, Amadon B, Antonius G, Applencourt T, Baguet L, Bieder J, Bottin F, Bouchet J, Bousquet E, Bruneval F, Brunin G, Caliste D, Côté M, Denier J, Dreyer C, Ghosez P, Giantomassi M, Gillet Y, Gingras O, Hamann DR, Hautier G, Jollet F, Jomard G, Martin A, Miranda HPC, Naccarato F, Petretto G, Pike NA, Planes V, Prokhorenko S, Rangel T, Ricci F, Rignanese GM, Royo M, Stengel M, Torrent M, van Setten MJ, Van Troeye B, Verstraete MJ, Wiktor J, Zwanziger JW, Gonze X. Romero AH, et al. Among authors: van setten mj. J Chem Phys. 2020 Mar 31;152(12):124102. doi: 10.1063/1.5144261. J Chem Phys. 2020. PMID: 32241118
Quasi-Particle Self-Consistent GW for Molecules.
Kaplan F, Harding ME, Seiler C, Weigend F, Evers F, van Setten MJ. Kaplan F, et al. Among authors: van setten mj. J Chem Theory Comput. 2016 Jun 14;12(6):2528-41. doi: 10.1021/acs.jctc.5b01238. Epub 2016 May 26. J Chem Theory Comput. 2016. PMID: 27168352
Benchmark of GW Approaches for the GW100 Test Set.
Caruso F, Dauth M, van Setten MJ, Rinke P. Caruso F, et al. Among authors: van setten mj. J Chem Theory Comput. 2016 Oct 11;12(10):5076-5087. doi: 10.1021/acs.jctc.6b00774. Epub 2016 Sep 28. J Chem Theory Comput. 2016. PMID: 27631585
21 results