Zobrazeno 1 - 10
of 44
pro vyhledávání: '"Uhrin, Martin"'
Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inhere
Externí odkaz:
http://arxiv.org/abs/2406.02457
Autor:
Castelli, Ivano E., Arismendi-Arrieta, Daniel J., Bhowmik, Arghya, Cekic-Laskovic, Isidora, Clark, Simon, Dominko, Robert, Flores, Eibar, Flowers, Jackson, Frederiksen, Karina Ulvskov, Friis, Jesper, Grimaud, Alexis, Hansen, Karin Vels, Hardwick, Laurence J., Hermansson, Kersti, Königer, Lukas, Lauritzen, Hanne, Cras, Frédéric Le, Li, Hongjiao, Lyonnard, Sandrine, Lorrmann, Henning, Marzari, Nicola, Niedzicki, Leszek, Pizzi, Giovanni, Rahmanian, Fuzhan, Stein, Helge, Uhrin, Martin, Wenzel, Wolfgang, Winter, Martin, Wölke, Christian, Vegge, Tejs
Open access to research data is increasingly important for accelerating research. Grant authorities therefore request detailed plans for how data is managed in the projects they finance. We have recently developed such a plan for the EU-H2020 BIG-MAP
Externí odkaz:
http://arxiv.org/abs/2106.01616
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:
Uhrin, Martin
Publikováno v:
Physical Review B, 104(14), 144110 (2021)
In this work we apply methods for describing 3D images to the problem of encoding atomic environments in a way that is invariant to rotations, translations, and permutations of the atoms and, crucially, can be decoded back into the original environme
Externí odkaz:
http://arxiv.org/abs/2104.09319
Autor:
Andersen, Casper W., Armiento, Rickard, Blokhin, Evgeny, Conduit, Gareth J., Dwaraknath, Shyam, Evans, Matthew L., Fekete, Ádám, Gopakumar, Abhijith, Gražulis, Saulius, Merkys, Andrius, Mohamed, Fawzi, Oses, Corey, Pizzi, Giovanni, Rignanese, Gian-Marco, Scheidgen, Markus, Talirz, Leopold, Toher, Cormac, Winston, Donald, Aversa, Rossella, Choudhary, Kamal, Colinet, Pauline, Curtarolo, Stefano, Di Stefano, Davide, Draxl, Claudia, Er, Suleyman, Esters, Marco, Fornari, Marco, Giantomassi, Matteo, Govoni, Marco, Hautier, Geoffroy, Hegde, Vinay, Horton, Matthew K., Huck, Patrick, Huhs, Georg, Hummelshøj, Jens, Kariryaa, Ankit, Kozinsky, Boris, Kumbhar, Snehal, Liu, Mohan, Marzari, Nicola, Morris, Andrew J., Mostofi, Arash, Persson, Kristin A., Petretto, Guido, Purcell, Thomas, Ricci, Francesco, Rose, Frisco, Scheffler, Matthias, Speckhard, Daniel, Uhrin, Martin, Vaitkus, Antanas, Villars, Pierre, Waroquiers, David, Wolverton, Chris, Wu, Michael, Yang, Xiaoyu
Publikováno v:
Sci Data 8, 217 (2021)
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specificat
Externí odkaz:
http://arxiv.org/abs/2103.02068
Publikováno v:
Computational Materials Science 187, 110086 (2021)
Over the last two decades, the field of computational science has seen a dramatic shift towards incorporating high-throughput computation and big-data analysis as fundamental pillars of the scientific discovery process. This has necessitated the deve
Externí odkaz:
http://arxiv.org/abs/2007.10312
Autor:
Uhrin, Martin, Huber, Sebastiaan P.
Publikováno v:
Journal of Open Source Software 5 2351 (2020)
In this work we present kiwiPy, a Python library designed to support robust message based communication for high-throughput, big-data, applications while being general enough to be useful wherever high-volumes of messages need to be communicated in a
Externí odkaz:
http://arxiv.org/abs/2005.07475
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
Publikováno v:
Nano Lett. 2016, 16, 2975-2980
We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed single-layered
Externí odkaz:
http://arxiv.org/abs/1604.04115