Zobrazeno 1 - 10
of 66
pro vyhledávání: '"Bottin, François"'
Publikováno v:
Phys. Rev. B 106, L161110 (2022)
Finite temperature calculations, based on ab initio molecular dynamics (AIMD) simulations, are a powerful tool able to predict material properties that cannot be deduced from ground state calculations. However, the high computational cost of AIMD lim
Externí odkaz:
http://arxiv.org/abs/2210.11531
Publikováno v:
Journal of Alloys and Compounds 919 (2022) 165675
An assessment of the Sn unary system is presented. First, the literature on phase equilibria, the thermodynamic properties, the volume and related properties, and shock compression of tin is thoroughly reviewed. Second, the Sn system is investigated
Externí odkaz:
http://arxiv.org/abs/2203.16240
Publikováno v:
In Computer Physics Communications September 2020 254
Autor:
Gonze, Xavier, Amadon, Bernard, Antonius, Gabriel, Arnardi, Frédéric, Baguet, Lucas, Beuken, Jean-Michel, Bieder, Jordan, Bottin, François, Bouchet, Johann, Bousquet, Eric, Brouwer, Nils, Bruneval, Fabien, Brunin, Guillaume, Cavignac, Théo, Charraud, Jean-Baptiste, Chen, Wei, Côté, Michel, Cottenier, Stefaan, Denier, Jules, Geneste, Grégory, Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R., Hautier, Geoffroy, He, Xu, Helbig, Nicole, Holzwarth, Natalie, Jia, Yongchao, Jollet, François, Lafargue-Dit-Hauret, William, Lejaeghere, Kurt, Marques, Miguel A.L., Martin, Alexandre, Martins, Cyril, Miranda, Henrique P.C., Naccarato, Francesco, Persson, Kristin, Petretto, Guido, Planes, Valentin, Pouillon, Yann, Prokhorenko, Sergei, Ricci, Fabio, Rignanese, Gian-Marco, Romero, Aldo H., Schmitt, Michael Marcus, Torrent, Marc, van Setten, Michiel J., Van Troeye, Benoit, Verstraete, Matthieu J., Zérah, Gilles, Zwanziger, Josef W.
Publikováno v:
In Computer Physics Communications March 2020 248
Akademický článek
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The energy landscape and diffusion barriers of protonic defects in Gd-doped BaCeO3, a compound candidate as electrolyte for protonic ceramic fuel cells, have been investigated by density functional theory calculations, starting from a previously comp
Externí odkaz:
http://arxiv.org/abs/1301.0145
Quantum nuclear zero-point motions in solid H$_2$ and D$_2$ under pressure are investigated at 80 K up to 160 GPa by first-principles path-integral molecular dynamics calculations. Molecular orientations are well-defined in phase II of D$_2$, while s
Externí odkaz:
http://arxiv.org/abs/1205.2290
Publikováno v:
Computational Material Science, 42(2), 329-336, 2008
We suggest and implement a parallelization scheme based on an efficient multiband eigenvalue solver, called the locally optimal block preconditioned conjugate gradient LOBPCG method, and using an optimized three-dimensional (3D) fast Fourier transfor
Externí odkaz:
http://arxiv.org/abs/0707.3405
The electronic and atomic structure of several $(1\times 1)$ terminations of the (110) polar orientation of SrTiO$_3$ surface are systematically studied by first-principles calculations. The electronic structure of the two stoichiometric SrTiO- and O
Externí odkaz:
http://arxiv.org/abs/cond-mat/0304229
Publikováno v:
In Journal of Nuclear Materials August 2014 451(1-3):28-34