Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Hybrid density functional calculations"'
Autor:
Silvia Casassa, Chiara Ribaldone
Publikováno v:
AIP Advances, Vol 12, Iss 1, Pp 015323-015323-10 (2022)
In the framework of ab initio simulations, the search for energy minimum atomic structures is the first step to perform in studying the properties of a system. One of the most used and efficient optimization algorithms is a quasi-Newton line-search s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c990334ecfc43e5a2af6102053f8ad69
https://doaj.org/article/2c8cdf33095e4c08908719ca8e549715
https://doaj.org/article/2c8cdf33095e4c08908719ca8e549715
Autor:
Rafi Ullah, Georg Huhs, Emanuele Bosoni, Volker Blum, Alberto García, Pablo Ordejón, Emilio Artacho, Andrei Postnikov, Irina V. Lebedeva, Fabiano Corsetti, Richard Korytár, Miguel Pruneda, Ramón Cuadrado, Vladimir Dikan, Roberto Robles, Pablo García-Fernández, Jaime Ferrer, Mads Brandbyge, Javier Junquera, Jorge Cerdá, José M. Soler, Pedro Brandimarte, Nick Rübner Papior, Lin Lin, Victor Yu, Stephan Mohr, Sandra García, Sergio Illera, Peter Koval, Víctor M. García-Suárez, Arsalan Akhtar, Yann Pouillon, Pablo López-Tarifa, Sara G. Mayo, Julian D. Gale, Daniel Sánchez-Portal
Publikováno v:
Recercat. Dipósit de la Recerca de Catalunya
instname
The Journal of Chemical Physics
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (20), pp.204108. ⟨10.1063/5.0005077⟩
Digital.CSIC. Repositorio Institucional del CSIC
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
J. Chem. Phys. 152, 204108 (2020)
UCrea Repositorio Abierto de la Universidad de Cantabria
Universidad de Cantabria (UC)
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Scopus
RUO: Repositorio Institucional de la Universidad de Oviedo
Universidad de Oviedo (UNIOVI)
RUO. Repositorio Institucional de la Universidad de Oviedo
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
García, A, Papior, N R, Akhtar, A, Artacho, E, Blum, V, Bosoni, E, Brandimarte, P, Brandbyge, M, Cerdá, J I, Corsetti, F, Cuadrado, R, Dikan, V, Ferrer, J, Gale, J, García-Fernández, P, García-Suárez, V M, García, S, Huhs, G, Illera, S, Korytár, R, Koval, P, Lebedeva, I, Lin, L, López-Tarifa, P, Mayo, S G, Mohr, S, Ordejón, P, Postnikov, A, Pouillon, Y, Pruneda, M, Robles, R, Sánchez-Portal, D, Soler, J M, Ullah, R, Yu, V W & Junquera, J 2020, ' Siesta: Recent developments and applications ', Journal of Chemical Physics, vol. 152, no. 20, 204108 . https://doi.org/10.1063/5.0005077
instname
The Journal of Chemical Physics
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (20), pp.204108. ⟨10.1063/5.0005077⟩
Digital.CSIC. Repositorio Institucional del CSIC
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
J. Chem. Phys. 152, 204108 (2020)
UCrea Repositorio Abierto de la Universidad de Cantabria
Universidad de Cantabria (UC)
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Scopus
RUO: Repositorio Institucional de la Universidad de Oviedo
Universidad de Oviedo (UNIOVI)
RUO. Repositorio Institucional de la Universidad de Oviedo
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
García, A, Papior, N R, Akhtar, A, Artacho, E, Blum, V, Bosoni, E, Brandimarte, P, Brandbyge, M, Cerdá, J I, Corsetti, F, Cuadrado, R, Dikan, V, Ferrer, J, Gale, J, García-Fernández, P, García-Suárez, V M, García, S, Huhs, G, Illera, S, Korytár, R, Koval, P, Lebedeva, I, Lin, L, López-Tarifa, P, Mayo, S G, Mohr, S, Ordejón, P, Postnikov, A, Pouillon, Y, Pruneda, M, Robles, R, Sánchez-Portal, D, Soler, J M, Ullah, R, Yu, V W & Junquera, J 2020, ' Siesta: Recent developments and applications ', Journal of Chemical Physics, vol. 152, no. 20, 204108 . https://doi.org/10.1063/5.0005077
This article is part of the JCP Special Topic on Electronic Structure Software.
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-1990s, SIESTA’s flexibility,
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-1990s, SIESTA’s flexibility,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a00924d7ef2c92eb2fbe94ad16c1f7a1
http://hdl.handle.net/2072/441541
http://hdl.handle.net/2072/441541
Autor:
Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitric, T. Ä., Dominguez, A., Ehlert, S., Elstner, M., Van Der Heide, T., Hermann, J., Irle, S., Kranz, J. J., Köhler, C., Kowalczyk, T., Kubař, T., Lee, I. S., Lutsker, V., Maurer, R. J., Min, S. K., Mitchell, I., Negre, C., Niehaus, T. A., Niklasson, A. M. N., Page, A. J., Pecchia, A., Penazzi, G., Persson, M. P., Å&tild, ezáč, J., Sánchez, C. G., Sternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A., Yu, V. W.-Z., Frauenheim, T.
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (12), pp.124101. ⟨10.1063/1.5143190⟩
The Journal of Chemical Physics
The journal of chemical physics, 152 (12), Art. Nr.: 124101
Buccheri, A, Hourahine, B, Aradi, B, Blum, V, Bonafé, F, Camacho, C, Cevallos, C, Deshaye, M, Dumitrica, T, García, A, Ehlert, S, Elstner, M, van der Heide, T, Hermann, J, Irle, S, Kranz, J, Köhler, C, Kowalczyk, T, Kubar, T, Seong Lee, I, Lutsker, V, Maurer, R, Min, S, Mitchell, I, Negre, C, Niehaus, T, Niklasson, A, Page, A, Pecchia, A, Penazzi, G, Persson, M, Rezac, J, Sanchez, C, Sternberg, M, Stöhr, M, Stuckenberg, F, Tkatchenko, A, Yu, W & Frauenheim, T 2020, ' DFTB+, a software package for efficient approximate density functional theory based atomistic simulations ', Journal of Chemical Physics, vol. 152, no. 12, 152, pp. 124101 . https://doi.org/10.1063/1.5143190
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
info:eu-repo/grantAgreement/EC/H2020/725291
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (12), pp.124101. ⟨10.1063/1.5143190⟩
The Journal of Chemical Physics
The journal of chemical physics, 152 (12), Art. Nr.: 124101
Buccheri, A, Hourahine, B, Aradi, B, Blum, V, Bonafé, F, Camacho, C, Cevallos, C, Deshaye, M, Dumitrica, T, García, A, Ehlert, S, Elstner, M, van der Heide, T, Hermann, J, Irle, S, Kranz, J, Köhler, C, Kowalczyk, T, Kubar, T, Seong Lee, I, Lutsker, V, Maurer, R, Min, S, Mitchell, I, Negre, C, Niehaus, T, Niklasson, A, Page, A, Pecchia, A, Penazzi, G, Persson, M, Rezac, J, Sanchez, C, Sternberg, M, Stöhr, M, Stuckenberg, F, Tkatchenko, A, Yu, W & Frauenheim, T 2020, ' DFTB+, a software package for efficient approximate density functional theory based atomistic simulations ', Journal of Chemical Physics, vol. 152, no. 12, 152, pp. 124101 . https://doi.org/10.1063/1.5143190
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
info:eu-repo/grantAgreement/EC/H2020/725291
DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5003999f34dc1eef1800351ddd785f64
https://hal.archives-ouvertes.fr/hal-02537806/file/1.5143190.pdf
https://hal.archives-ouvertes.fr/hal-02537806/file/1.5143190.pdf
Publikováno v:
The Journal of Chemical Physics
Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can play an important role in understanding magnetite-based nanomaterials at the atomic scale for a deepe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f354ec82d722ac8103c2a9810a904a1
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Publikováno v:
Applied Surface Science
Mete, Ersen (Balikesir Author)
The electronic and optical properties of thin anatase TiO2 (1 0 1) and (0 0 1) nanowires have been investigated using the screened Coulomb hybrid density functional calculations. For the bare nanowires with sub-nan
The electronic and optical properties of thin anatase TiO2 (1 0 1) and (0 0 1) nanowires have been investigated using the screened Coulomb hybrid density functional calculations. For the bare nanowires with sub-nan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c7e438c8fe4e5541bba5d3f4d545667
https://doi.org/10.1016/j.apsusc.2015.04.086
https://doi.org/10.1016/j.apsusc.2015.04.086
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