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of 101
pro vyhledávání: '"Giantomassi M"'
Autor:
van Setten, M. J., Giantomassi, M., Bousquet, E., Verstraete, M. J., Hamann, D. R., Gonze, X., Rignanese, G. -M.
Publikováno v:
Computer Physics Communications 226, 39-54, 2018
First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging Coulomb pot
Externí odkaz:
http://arxiv.org/abs/1710.10138
Publikováno v:
Phys. Rev. B 96, 155207 (2017)
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many technologically importa
Externí odkaz:
http://arxiv.org/abs/1709.07349
Autor:
Da Pieve, F., Di Matteo, S., Rangel, T., Giantomassi, M., Lamoen, D., Rignanese, G. -M., Gonze, X.
Combining LSDA+$U$ and an analysis of superexchange interactions beyond DFT, we describe the magnetic ground states in rutile and anatase Cr-doped TiO$_2$. In parallel, we correct our LSDA+$U$ ground state through GW corrections ($GW$@LSDA+$U$) that
Externí odkaz:
http://arxiv.org/abs/1302.7179
Autor:
Boeri, L., Kim, J. S., Giantomassi, M., Razavi, F. S., Kuroiwa, S., Akimitsu, J., Kremer, R. K.
We present a combined experimental and theoretical study of the effects of pressure on T_c of the hexagonal layered superconductors nH-CaAlSi (n = 1, 5, 6), where nH labels the different stacking variants that were recently discovered. Experimentally
Externí odkaz:
http://arxiv.org/abs/0712.2955
Autor:
Mazin, I. I., Boeri, L., Dolgov, O. V., Golubov, A. A., Bachelet, G. B., Giantomassi, M., Andersen, O. K.
We discuss the current status of the theory of the "high-temperature" superconductivity in intercalated graphites YbC6 and CaC6. We emphasize that while the general picture of conventional, phonon-driven superconductivity has already emerged and is g
Externí odkaz:
http://arxiv.org/abs/cond-mat/0606404
Autor:
van Setten, M.J., Giantomassi, M., Bousquet, E., Verstraete, M.J., Hamann, D.R., Gonze, X., Rignanese, G.-M.
Publikováno v:
In Computer Physics Communications May 2018 226:39-54
Autor:
Gonze, X., Jollet, F., Abreu Araujo, F., Adams, D., Amadon, B., Applencourt, T., Audouze, C., Beuken, J.-M., Bieder, J., Bokhanchuk, A., Bousquet, E., Bruneval, F., Caliste, D., Côté, M., Dahm, F., Da Pieve, F., Delaveau, M., Di Gennaro, M., Dorado, B., Espejo, C., Geneste, G., Genovese, L., Gerossier, A., Giantomassi, M., Gillet, Y., Hamann, D.R., He, L., Jomard, G., Laflamme Janssen, J., Le Roux, S., Levitt, A., Lherbier, A., Liu, F., Lukačević, I., Martin, A., Martins, C., Oliveira, M.J.T., Poncé, S., Pouillon, Y., Rangel, T., Rignanese, G.-M., Romero, A.H., Rousseau, B., Rubel, O., Shukri, A.A., Stankovski, M., Torrent, M., Van Setten, M.J., Van Troeye, B., Verstraete, M.J., Waroquiers, D., Wiktor, J., Xu, B., Zhou, A., Zwanziger, J.W.
Publikováno v:
In Computer Physics Communications August 2016 205:106-131
Akademický článek
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Autor:
Miglio, A., Saniz, R., Waroquiers, D., Stankovski, M., Giantomassi, M., Hautier, G., Rignanese, G.-M., Gonze, X.
Publikováno v:
In Optical Materials December 2014 38:161-166
Autor:
Gavini, V., Baroni, S., Blum, V., Bowler, D., Buccheri, A., Chelikowsky, J., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., Herbert, J., Kokott, S., Kühne, T., Liou, K., Miyazaki, T., Motamarri, P., Nakata, A., Pask, J., Plessl, C., Ratcliff, L., Richard, R., Rossi, M., Schade, R., Scheffler, M., Schütt, O., Suryanarayana, P., Torrent, M., Truflandier, L., Windus, T., Xu, Q., Yu, V., Perez, D.
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:
https://explore.openaire.eu/search/publication?articleId=od______1874::183ead82e2ec390614052883740cf708
https://hdl.handle.net/21.11116/0000-000B-29BE-221.11116/0000-000B-29C0-E
https://hdl.handle.net/21.11116/0000-000B-29BE-221.11116/0000-000B-29C0-E