Zobrazeno 1 - 10
of 276
pro vyhledávání: '"Torrent, Marc"'
The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging objective th
Externí odkaz:
http://arxiv.org/abs/2304.13296
Autor:
Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R., Buccheri, Alexander, Chelikowsky, James R., Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gulans, Andris, Gygi, François, Herbert, John M., Kokott, Sebastian, Kühne, Thomas D., Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E., Plessl, Christian, Ratcliff, Laura E., Richard, Ryan M., Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L., Xu, Qimen, Yu, Victor W. -Z., Perez, Danny
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials scien
Externí odkaz:
http://arxiv.org/abs/2209.12747
In high temperature density functional theory simulations (from tens of eV to keV) the total number of Kohn-Sham orbitals is a critical quantity to get accurate results. To establish the relationship between the number of orbitals and the level of oc
Externí odkaz:
http://arxiv.org/abs/2008.10481
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
Akademický článek
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Publikováno v:
Phys. Rev. B 99, 184404 (2019)
We extend the density functional perturbation theory formalism to the case of non-collinear magnetism. The main problem comes with the exchange-correlation (XC) potential derivatives, which are the only ones that are affected by the non-collinearity
Externí odkaz:
http://arxiv.org/abs/1901.04323
Akademický článek
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Autor:
Holst, Bastian, Recoules, Vanina, Mazevet, Stephane, Torrent, Marc, Ng, Andrew, Chen, Zhijiang, Kirkwood, Sean E., Sametoglu, V., Reid, M., Tsui, Ying Y.
Publikováno v:
Physical Review B 90, 035121 (2014)
We present a model to describe thermophysical and optical properties of two-temperature systems consisted of heated electrons and cold ions in a solid lattice that occur during ultrafast heating experiments. Our model is based on ab initio simulation
Externí odkaz:
http://arxiv.org/abs/1802.04336
Autor:
Van Troeye, Benoit, van Setten, Michiel Jan, Giantomassi, Matteo, Torrent, Marc, Rignanese, Gian-Marco, Gonze, Xavier
Publikováno v:
B. Van Troeye, M. J. van Setten, M. Giantomassi, M. Torrent, G.-M. Rignanese, and X. Gonze, Phys. Rev. B 95, 024112 (2017)
Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsH$_2$PO$_4$, a ferroelectric material at low temperature. This material cannot be described properly by
Externí odkaz:
http://arxiv.org/abs/1801.08756
Publikováno v:
Phys. Rev. B 93, 144304 (2016)
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been validated wi
Externí odkaz:
http://arxiv.org/abs/1801.08741