Materials Cloud, a platform for open computational science

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

Structural and electronic transformation in low-angle twisted bilayer graphene

Autor: Gargiulo, Fernando, Yazyev, Oleg V.

Publikováno v: 2D Mater. 5, 015019 (2018)

Experiments on bilayer graphene unveiled a fascinating realization of stacking disorder where triangular domains with well-defined Bernal stacking are delimited by a hexagonal network of strain solitons. Here we show by means of numerical simulations

Externí odkaz: http://arxiv.org/abs/1711.08647

Electromechanical Oscillations in Bilayer Graphene

Autor: Benameur, Muhammed Malik, Gargiulo, Fernando, Manzeli, Sajedeh, Autes, Gabriel, Tosun, Mahmut, Yazyev, Oleg V., Kis, Andras

Publikováno v: Nature Communications 6, 8582 (2015)

Nanoelectromechanical systems (NEMS) constitute a class of devices lying at the interface between fundamental research and technological applications. Integrating novel materials such as graphene into NEMS allows studying their mechanical and electro

Externí odkaz: http://arxiv.org/abs/1511.00030

Electronic Transport in Graphene with Aggregated Hydrogen Adatoms

Autor: Gargiulo, Fernando, Autès, Gabriel, Virk, Naunidh, Barthel, Stefan, Rösner, Malte, Toller, Lisa R. M., Wehling, Tim O., Yazyev, Oleg V.

Publikováno v: Phys. Rev. Lett. 113, 246601 (2014)

Hydrogen adatoms and other species covalently bound to graphene act as resonant scattering centers affecting the electronic transport properties and inducing Anderson localization. We show that attractive interactions between adatoms on graphene and

Externí odkaz: http://arxiv.org/abs/1408.0245

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

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, Vol 7, Iss 1, Pp 1-18 (2020)
Scientific Data
Huber, S P, Zoupanos, S, Uhrin, M, Talirz, L, Kahle, L, Häuselmann, R, Gresch, D, Müller, T, Yakutovich, A V, Andersen, C W, Ramirez, F F, Adorf, C S, Gargiulo, F, Kumbhar, S, Passaro, E, Johnston, C, Merkys, A, Cepellotti, A, Mounet, N, Marzari, N, Kozinsky, B & Pizzi, G 2020, ' AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance ', Scientific Data . https://doi.org/10.1038/s41597-020-00638-4
Scientific data, London : Nature Publishing Groups, 2020, vol. 7, art. no. 300, p. [1-18]

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: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e56aff956cfdf9a5bf6cef1445c1ba0c
http://link.springer.com/article/10.1038/s41597-020-00638-4