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Advanced capabilities for materials modelling with Quantum ESPRESSO.
Giannozzi P, Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio RA Jr, Ferretti A, Floris A, Fratesi G, Fugallo G, Gebauer R, Gerstmann U, Giustino F, Gorni T, Jia J, Kawamura M, Ko HY, Kokalj A, Küçükbenli E, Lazzeri M, Marsili M, Marzari N, Mauri F, Nguyen NL, Nguyen HV, Otero-de-la-Roza A, Paulatto L, Poncé S, Rocca D, Sabatini R, Santra B, Schlipf M, Seitsonen AP, Smogunov A, Timrov I, Thonhauser T, Umari P, Vast N, Wu X, Baroni S. Giannozzi P, et al. Among authors: ponce s. J Phys Condens Matter. 2017 Nov 22;29(46):465901. doi: 10.1088/1361-648X/aa8f79. Epub 2017 Oct 24. J Phys Condens Matter. 2017. PMID: 29064822 Free article.
Polarons from First Principles, without Supercells.
Sio WH, Verdi C, Poncé S, Giustino F. Sio WH, et al. Among authors: ponce s. Phys Rev Lett. 2019 Jun 21;122(24):246403. doi: 10.1103/PhysRevLett.122.246403. Phys Rev Lett. 2019. PMID: 31322376
Wannier90 as a community code: new features and applications.
Pizzi G, Vitale V, Arita R, Blügel S, Freimuth F, Géranton G, Gibertini M, Gresch D, Johnson C, Koretsune T, Ibañez-Azpiroz J, Lee H, Lihm JM, Marchand D, Marrazzo A, Mokrousov Y, Mustafa JI, Nohara Y, Nomura Y, Paulatto L, Poncé S, Ponweiser T, Qiao J, Thöle F, Tsirkin SS, Wierzbowska M, Marzari N, Vanderbilt D, Souza I, Mostofi AA, Yates JR. Pizzi G, et al. Among authors: ponce s. J Phys Condens Matter. 2020 Apr 17;32(16):165902. doi: 10.1088/1361-648X/ab51ff. J Phys Condens Matter. 2020. PMID: 31658458 Free article.
Theory and Computation of Hall Scattering Factor in Graphene.
Macheda F, Poncé S, Giustino F, Bonini N. Macheda F, et al. Among authors: ponce s. Nano Lett. 2020 Dec 9;20(12):8861-8865. doi: 10.1021/acs.nanolett.0c03874. Epub 2020 Nov 23. Nano Lett. 2020. PMID: 33226824
281 results