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The CECAM electronic structure library and the modular software development paradigm.
Oliveira MJT, Papior N, Pouillon Y, Blum V, Artacho E, Caliste D, Corsetti F, de Gironcoli S, Elena AM, García A, García-Suárez VM, Genovese L, Huhn WP, Huhs G, Kokott S, Küçükbenli E, Larsen AH, Lazzaro A, Lebedeva IV, Li Y, López-Durán D, López-Tarifa P, Lüders M, Marques MAL, Minar J, Mohr S, Mostofi AA, O'Cais A, Payne MC, Ruh T, Smith DGA, Soler JM, Strubbe DA, Tancogne-Dejean N, Tildesley D, Torrent M, Yu VW. Oliveira MJT, et al. J Chem Phys. 2020 Jul 14;153(2):024117. doi: 10.1063/5.0012901. J Chem Phys. 2020. PMID: 32668924
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems.
Tancogne-Dejean N, Oliveira MJT, Andrade X, Appel H, Borca CH, Le Breton G, Buchholz F, Castro A, Corni S, Correa AA, De Giovannini U, Delgado A, Eich FG, Flick J, Gil G, Gomez A, Helbig N, Hübener H, Jestädt R, Jornet-Somoza J, Larsen AH, Lebedeva IV, Lüders M, Marques MAL, Ohlmann ST, Pipolo S, Rampp M, Rozzi CA, Strubbe DA, Sato SA, Schäfer C, Theophilou I, Welden A, Rubio A. Tancogne-Dejean N, et al. J Chem Phys. 2020 Mar 31;152(12):124119. doi: 10.1063/1.5142502. J Chem Phys. 2020. PMID: 32241132
Ab Initio Cluster Approach for High Harmonic Generation in Liquids.
Neufeld O, Nourbakhsh Z, Tancogne-Dejean N, Rubio A. Neufeld O, et al. Among authors: tancogne dejean n. J Chem Theory Comput. 2022 Jul 12;18(7):4117-4126. doi: 10.1021/acs.jctc.2c00235. Epub 2022 Jun 14. J Chem Theory Comput. 2022. PMID: 35699241 Free PMC article.
Time-Dependent Magnons from First Principles.
Tancogne-Dejean N, Eich FG, Rubio A. Tancogne-Dejean N, et al. J Chem Theory Comput. 2020 Feb 11;16(2):1007-1017. doi: 10.1021/acs.jctc.9b01064. Epub 2020 Jan 28. J Chem Theory Comput. 2020. PMID: 31922758 Free PMC article.
28 results