Zobrazeno 1 - 10
of 53
pro vyhledávání: '"Yakutovich, Aliaksandr V."'
Autor:
Oinonen, Niko, Yakutovich, Aliaksandr V., Gallardo, Aurelio, Ondracek, Martin, Hapala, Prokop, Krejci, Ondrej
The Probe-Particle Model combine theories designed for the simulation of scanning probe microscopy experiments, employing non-reactive, flexible tip apices to achieve sub-molecular resolution. In the article we present the latest version of the Probe
Externí odkaz:
http://arxiv.org/abs/2401.14564
Autor:
Zhao, Chenxiao, Huang, Qiang, Valenta, Leoš, Eimre, Kristjan, Yang, Lin, Yakutovich, Aliaksandr V., Xu, Wangwei, Ma, Ji, Feng, Xinliang, Jurí{č}ek, Michal, Fasel, Roman, Ruffieux, Pascal, Pignedoli, Carlo A.
Atomically precise graphene nanoflakes, called nanographenes, have emerged as a promising platform to realize carbon magnetism. Their ground state spin configuration can be anticipated by Ovchinnikov-Lieb rules based on the mismatch of {\pi}-electron
Externí odkaz:
http://arxiv.org/abs/2308.12036
Autor:
Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Fornari, Marco, Garcia, Alberto, Genovese, Luigi, Giantomassi, Matteo, Huber, Sebastiaan P., Janssen, Henning, Kastlunger, Georg, Krack, Matthias, Kresse, Georg, Kühne, Thomas D., Lejaeghere, Kurt, Madsen, Georg K. H., Marsman, Martijn, Marzari, Nicola, Michalicek, Gregor, Mirhosseini, Hossein, Müller, Tiziano M. A., Petretto, Guido, Pickard, Chris J., Poncé, Samuel, Rignanese, Gian-Marco, Rubel, Oleg, Ruh, Thomas, Sluydts, Michael, Vanpoucke, Danny E. P., Vijay, Sudarshan, Wolloch, Michael, Wortmann, Daniel, Yakutovich, Aliaksandr V., Yu, Jusong, Zadoks, Austin, Zhu, Bonan, Pizzi, Giovanni
Publikováno v:
Nat. Rev. Phys. 6, 45 (2024)
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however, their preci
Externí odkaz:
http://arxiv.org/abs/2305.17274
Autor:
Huber, Sebastiaan P., Bosoni, Emanuele, Bercx, Marnik, Bröder, Jens, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Garcia, Alberto, Genovese, Luigi, Gresch, Dominik, Johnston, Conrad, Petretto, Guido, Poncé, Samuel, Rignanese, Gian-Marco, Sewell, Christopher J., Smit, Berend, Tseplyaev, Vasily, Uhrin, Martin, Wortmann, Daniel, Yakutovich, Aliaksandr V., Zadoks, Austin, Zarabadi-Poor, Pezhman, Zhu, Bonan, Marzari, Nicola, Pizzi, Giovanni
Publikováno v:
npj Comput Mater 7, 136 (2021)
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This
Externí odkaz:
http://arxiv.org/abs/2105.05063
Autor:
Yakutovich, Aliaksandr V., Eimre, Kristjan, Schütt, Ole, Talirz, Leopold, Adorf, Carl S., Andersen, Casper W., Ditler, Edward, Du, Dou, Passerone, Daniele, Smit, Berend, Marzari, Nicola, Pizzi, Giovanni, Pignedoli, Carlo A.
Publikováno v:
Comp. Mat. Sci. 188, 110165 (2021)
Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (an
Externí odkaz:
http://arxiv.org/abs/2010.02731
Autor:
Talirz, Leopold, Kumbhar, Snehal, Passaro, Elsa, Yakutovich, Aliaksandr V., Granata, Valeria, Gargiulo, Fernando, Borelli, Marco, Uhrin, Martin, Huber, Sebastiaan P., Zoupanos, Spyros, Adorf, Carl S., Andersen, Casper W., Schütt, Ole, Pignedoli, Carlo A., Passerone, Daniele, VandeVondele, Joost, Schulthess, Thomas C., Smit, Berend, Pizzi, Giovanni, Marzari, Nicola
Publikováno v:
Scientific Data 7, 299 (2020)
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archival and dissemination services for raw and curated data, together with
Externí odkaz:
http://arxiv.org/abs/2003.12510
Autor:
Huber, Sebastiaan. P., Zoupanos, Spyros, Uhrin, Martin, Talirz, Leopold, Kahle, Leonid, Häuselmann, Rico, Gresch, Dominik, Müller, Tiziano, Yakutovich, Aliaksandr V., Andersen, Casper W., Ramirez, Francisco F., Adorf, Carl S., Gargiulo, Fernando, Kumbhar, Snehal, Passaro, Elsa, Johnston, Conrad, Merkys, Andrius, Cepellotti, Andrea, Mounet, Nicolas, Marzari, Nicola, Kozinsky, Boris, Pizzi, Giovanni
Publikováno v:
Scientific Data 7, 300 (2020)
The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations
Externí odkaz:
http://arxiv.org/abs/2003.12476
Autor:
Di Giovannantonio, Marco, Eimre, Kristjan, Yakutovich, Aliaksandr V., Chen, Qiang, Mishra, Shantanu, Urgel, José I., Pignedoli, Carlo A., Ruffieux, Pascal, Müllen, Klaus, Narita, Akimitsu, Fasel, Roman
Publikováno v:
J. Am. Chem. Soc. 2019, 141, 31, 12346-12354
Polycyclic hydrocarbons have received great attention due to their potential role in organic electronics and, for open-shell systems with unpaired electron densities, in spintronics and da-ta storage. However, the intrinsic instability of polyradical
Externí odkaz:
http://arxiv.org/abs/1908.11158
Autor:
Yakutovich, Aliaksandr V., Eimre, Kristjan, Schütt, Ole, Talirz, Leopold, Adorf, Carl S., Andersen, Casper W., Ditler, Edward, Du, Dou, Passerone, Daniele, Smit, Berend, Marzari, Nicola, Pizzi, Giovanni, Pignedoli, Carlo A.
Publikováno v:
In Computational Materials Science 15 February 2021 188
Autor:
Stolz, Samuel1,2 (AUTHOR), Yakutovich, Aliaksandr V.1,3 (AUTHOR), Prinz, Jan1,2 (AUTHOR), Dienel, Thomas1,4 (AUTHOR), Pignedoli, Carlo A.1 (AUTHOR), Brune, Harald2 (AUTHOR), Gröning, Oliver1 (AUTHOR), Widmer, Roland1 (AUTHOR) roland.widmer@empa.ch
Publikováno v:
Angewandte Chemie. 10/5/2020, Vol. 132 Issue 41, p18336-18340. 5p.