Zobrazeno 1 - 10
of 103
pro vyhledávání: '"Talirz, Leopold"'
Autor:
Unsleber, Jan P., Liu, Hongbin, Talirz, Leopold, Weymuth, Thomas, Mörchen, Maximilian, Grofe, Adam, Wecker, Dave, Stein, Christopher J., Panyala, Ajay, Peng, Bo, Kowalski, Karol, Troyer, Matthias, Reiher, Markus
Publikováno v:
J. Chem. Phys. 158, 084803 (2023)
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual input and expertise although most of this effort could be automated, w
Externí odkaz:
http://arxiv.org/abs/2211.14688
Driven by the unprecedented computational power available to scientific research, the use of computers in solid-state physics, chemistry and materials science has been on a continuous rise. This review focuses on the software used for the simulation
Externí odkaz:
http://arxiv.org/abs/2108.12350
Publikováno v:
J. Phys. Chem. Lett. 9, 306-312 (2018)
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the system size N,
Externí odkaz:
http://arxiv.org/abs/2104.09857
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
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:
Talirz, Leopold, Söde, Hajo, Kawai, Shigeki, Ruffieux, Pascal, Meyer, Ernst, Feng, Xinliang, Müllen, Klaus, Fasel, Roman, Pignedoli, Carlo A., Passerone, Daniele
Publikováno v:
Published in Chem Phys Chem 2019, 20, 2348-2353
We study the band gap of finite $N_A=7$ armchair graphene nanoribbons (7-AGNRs) on Au(111) through scanning tunneling microscopy/spectroscopy combined with density functional theory calculations. The band gap of 7-AGNRs with lengths of 6 nm and more
Externí odkaz:
http://arxiv.org/abs/1910.01385
Publikováno v:
Phys. Rev. B 99, 045129 (2019)
For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT) owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example in th
Externí odkaz:
http://arxiv.org/abs/1812.02661
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
