Zobrazeno 1 - 10
of 146
pro vyhledávání: '"Oliveira, Micael"'
Autor:
Ghiringhelli, Luca M., Baldauf, Carsten, Bereau, Tristan, Brockhauser, Sandor, Carbogno, Christian, Chamanara, Javad, Cozzini, Stefano, Curtarolo, Stefano, Draxl, Claudia, Dwaraknath, Shyam, Fekete, Ádám, Kermode, James, Koch, Christoph T., Kühbach, Markus, Ladines, Alvin Noe, Lambrix, Patrick, Lenz-Himmer, Maja-Olivia, Levchenko, Sergey, Oliveira, Micael, Michalchuk, Adam, Miller, Ron, Onat, Berk, Pavone, Pasquale, Pizzi, Giovanni, Regler, Benjamin, Rignanese, Gian-Marco, Schaarschmidt, Jörg, Scheidgen, Markus, Schneidewind, Astrid, Sheveleva, Tatyana, Su, Chuanxun, Usvyat, Denis, Valsson, Omar, Wöll, Christof, Scheffler, Matthias
The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of the FAIR-dat
Externí odkaz:
http://arxiv.org/abs/2205.14774
Autor:
Branches, Adjane Dalvana S., da Silva, Jonathas N., de Oliveira, Micael Davi L., Bezerra, Daniel P., Soares, Milena B.P., Costa, Emmanoel V., Oliveira, Kelson M.T.
Publikováno v:
In Computational and Theoretical Chemistry March 2024 1233
Vibrational and electronic absorption spectra calculated at the (time-dependent) density functional theory level for the bismuth carbide clusters Bi$_{n}$C$_{2n}$$^+$ ($3 \le n \le 9$) indicate significant differences in types of bonding that depend
Externí odkaz:
http://arxiv.org/abs/2102.09869
Autor:
Oliveira, Micael J. T., Papior, Nick, Pouillon, Yann, Blum, Volker, Artacho, Emilio, Caliste, Damien, Corsetti, Fabiano, de Gironcoli, Stefano, Elena, Alin M., Garcia, Alberto, Garcia-Suarez, Victor M., Genovese, Luigi, Huhn, William P., Huhs, Georg, Kokott, Sebastian, Kucukbenli, Emine, Larsen, Ask H., Lazzaro, Alfio, Lebedeva, Irina V., Li, Yingzhou, Lopez-Duran, David, Lopez-Tarifa, Pablo, Luders, Martin, Marques, Miguel A. L., Minar, Jan, Mohr, Stephan, Mostofi, Arash A., O'Cais, Alan, Payne, Mike C., Ruh, Thomas, Smith, Daniel G. A., Soler, Jose M., Strubbe, David A., Tancogne-Dejean, Nicolas, Tildesley, Dominic, Torrent, Marc, Yu, Victor Wen-zhe
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic, i.e., regardless of how modular its internal structure may be, the cod
Externí odkaz:
http://arxiv.org/abs/2005.05756
Autor:
Tancogne-Dejean, Nicolas, Oliveira, Micael J. T., Andrade, Xavier, Appel, Heiko, Borca, Carlos H., Breton, Guillaume Le, Buchholz, Florian, Castro, Alberto, Corni, Stefano, Correa, Alfredo A., De Giovannini, Umberto, Delgado, Alain, Eich, Florian G., Flick, Johannes, Gil, Gabriel, Gomez, Adrián, Helbig, Nicole, Hübener, Hannes, Jestädt, René, Jornet-Somoza, Joaquim, Larsen, Ask H., Lebedeva, Irina V., Lüders, Martin, Marques, Miguel A. L., Ohlmann, Sebastian T., Pipolo, Silvio, Rampp, Markus, Rozzi, Carlo A., Strubbe, David A., Sato, Shunsuke A., Schäfer, Christian, Theophilou, Iris, Welden, Alicia, Rubio, Angel
Publikováno v:
J. Chem. Phys. 152, 124119 (2020)
Over the last years extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high-degree of precision. An appealing and challenging route towards engineering mat
Externí odkaz:
http://arxiv.org/abs/1912.07921
London-van der Waals dispersion forces are a fundamental component of condensed matter systems, biological processes, and self-assembly. In this letter we propose a method to calculate the C6 coefficients that characterize dispersion forces in the no
Externí odkaz:
http://arxiv.org/abs/1902.01651
We present the theoretical foundations and the implementation details of a density-functional approach for coupled photons, electrons, and effective nuclei in non-relativistic quantum electrodynamics. Starting point of the formalism is a generalizati
Externí odkaz:
http://arxiv.org/abs/1812.05049
Akademický článek
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Publikováno v:
J. Silva, M. J. T. Oliveira, S. Lanceros-Mendez, and F. Nogueira, J. Phys. Chem. C 120, 18268 (2016)
The determination of the optical spectrum of single-wall carbon nanotubes (SWCNTs) is essential for the development of opto-electronic components and sensors with application in many fields. Real SWCNTs are finite, but almost all the studies performe
Externí odkaz:
http://arxiv.org/abs/1712.04870
Publikováno v:
Phys. Rev. B 96, 245133 (2017)
We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory (TDDFT) code Oc
Externí odkaz:
http://arxiv.org/abs/1711.08935