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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: giantomassi m. Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000. Science. 2016. PMID: 27013736 Free article.
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: giantomassi m. J Chem Phys. 2020 Mar 31;152(12):124102. doi: 10.1063/1.5144261. J Chem Phys. 2020. PMID: 32241118
OPTIMADE, an API for exchanging materials data.
Andersen CW, Armiento R, Blokhin E, Conduit GJ, Dwaraknath S, Evans ML, Fekete Á, Gopakumar A, Gražulis S, Merkys A, Mohamed F, Oses C, Pizzi G, Rignanese GM, Scheidgen M, Talirz L, Toher C, Winston D, Aversa R, Choudhary K, Colinet P, Curtarolo S, Di Stefano D, Draxl C, Er S, Esters M, Fornari M, Giantomassi M, Govoni M, Hautier G, Hegde V, Horton MK, Huck P, Huhs G, Hummelshøj J, Kariryaa A, Kozinsky B, Kumbhar S, Liu M, Marzari N, Morris AJ, Mostofi AA, Persson KA, Petretto G, Purcell T, Ricci F, Rose F, Scheffler M, Speckhard D, Uhrin M, Vaitkus A, Villars P, Waroquiers D, Wolverton C, Wu M, Yang X. Andersen CW, et al. Among authors: giantomassi m. Sci Data. 2021 Aug 12;8(1):217. doi: 10.1038/s41597-021-00974-z. Sci Data. 2021. PMID: 34385453 Free PMC article.
Spectroscopic signatures of nonpolarons: the case of diamond.
de Abreu JC, Nery JP, Giantomassi M, Gonze X, Verstraete MJ. de Abreu JC, et al. Among authors: giantomassi m. Phys Chem Chem Phys. 2022 May 25;24(20):12580-12591. doi: 10.1039/d2cp01012g. Phys Chem Chem Phys. 2022. PMID: 35579374 Free article.
Limits to Hole Mobility and Doping in Copper Iodide.
Willis J, Claes R, Zhou Q, Giantomassi M, Rignanese GM, Hautier G, Scanlon DO. Willis J, et al. Among authors: giantomassi m. Chem Mater. 2023 Oct 25;35(21):8995-9006. doi: 10.1021/acs.chemmater.3c01628. eCollection 2023 Nov 14. Chem Mater. 2023. PMID: 38027540 Free PMC article.
Origin of magnetism and quasiparticles properties in Cr-doped TiO2.
Da Pieve F, Di Matteo S, Rangel T, Giantomassi M, Lamoen D, Rignanese GM, Gonze X. Da Pieve F, et al. Among authors: giantomassi m. Phys Rev Lett. 2013 Mar 29;110(13):136402. doi: 10.1103/PhysRevLett.110.136402. Epub 2013 Mar 25. Phys Rev Lett. 2013. PMID: 23581348