Zobrazeno 1 - 10
of 33
pro vyhledávání: '"Laasner, Raul"'
Autor:
Yu, Victor Wen-zhe, Campos, Carmen, Dawson, William, García, Alberto, Havu, Ville, Hourahine, Ben, Huhn, William P, Jacquelin, Mathias, Jia, Weile, Keçeli, Murat, Laasner, Raul, Li, Yingzhou, Lin, Lin, Lu, Jianfeng, Moussa, Jonathan, Roman, Jose E, Vázquez-Mayagoitia, Álvaro, Yang, Chao, Blum, Volker
Publikováno v:
Computer Physics Communications 256 (2020) 107459
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousand
Externí odkaz:
http://arxiv.org/abs/1912.13403
Autor:
Laasner, Raul, Du, Xiaochen, Tanikanti, Aditya, Clayton, Connor, Govoni, Marco, Galli, Giulia, Ropo, Matti, Blum, Volker
The discovery of new materials as well as the determination of a vast set of materials properties for science and technology is a fast growing field of research, with contributions from many groups worldwide. Materials data from individual research g
Externí odkaz:
http://arxiv.org/abs/2001.02135
Autor:
Laasner, Raul, Huhn, William, Colell, Johannes, Theis, Thomas, Yu, Victor, Warren, Warren, Blum, Volker
We describe an accurate and scalable implementation for the computation of molecular nuclear magnetic resonance shieldings, J-couplings, and magnetizabilities within nonrelativistic semilocal density functional theory, based on numeric atom-centered
Externí odkaz:
http://arxiv.org/abs/1805.12225
Autor:
Yu, Victor Wen-zhe, Campos, Carmen, Dawson, William, García, Alberto, Havu, Ville, Hourahine, Ben, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Keçeli, Murat, Laasner, Raul, Li, Yingzhou, Lin, Lin, Lu, Jianfeng, Moussa, Jonathan, Roman, Jose E., Vázquez-Mayagoitia, Álvaro, Yang, Chao, Blum, Volker
Publikováno v:
In Computer Physics Communications November 2020 256
Autor:
Blum, Volker, Lin, Lin, Lu, Jianfeng, Yang, Chao, Vazquez-Mayagoitia, Alvaro, Campos, Carmen, Dawson, William, Ehlert, Sebastian, Garcia, Alberto, Havu, Ville, Hourahine, Ben, Huhn, William P., Jacquelin, Matthias, Jia, Weile, Keceli, Murat, Kokott, Sebastian, Laasner, Raul, Li, Yingzhou, Moussa, Jonathan, Roman, Jose E., Song, Ruyi, Yu, Victor Wen-zhe, Yao, Yi
The overarching goal of the ELSI (ELectronic Structure Infrastructure) project is the creation of an open-source software infrastructure that integrates and helps support several leading approaches to solve or to circumvent the eigenvalue problem of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ad60fe452b2ef6f5f33b95ec9f905a2
Autor:
Minoglou, Kyriaki, Karafolas, Nikos, Cugny, Bruno, Rietjens, Jeroen, Smit, Martijn, Campo, Jochen, Bouchan, Thomas, Cooney, Ryan, Piron, Pierre, Tol, Paul, Laasner, Raul, van Hees, Richard, Landgraf, Jochen, Hasekamp, Otto
Publikováno v:
Proceedings of SPIE; September 2023, Vol. 12777 Issue: 1 p127774U-127774U-11, 12649638p
Autor:
Markov Sergey, Nagirnyi Vitali, Vasil’ev Andrey, Makhov Vladimir, Laasner Raul, Vielhauer Sebastian, Kirm Marco, Grigonis Rimantas, Sirutkaitis Valdas
Publikováno v:
Open Physics, Vol 10, Iss 4, Pp 1002-1008 (2012)
Externí odkaz:
https://doaj.org/article/cb181ba53b1c44d5a3fa2d10401a9fb6
Akademický článek
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Akademický článek
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Autor:
Yu, Victor Wen-Zhe, Corsetti, Fabiano, Garcia, Alberto, Gironcoli, Stefano De, Huhn, William Paul, Jacquelin, Mathias, Weile Jia, Keceli, Murat, Laasner, Raul, Lin, Lin, Jianfeng Lu, Yingzhou Li, Vazquez-Mayagoitia, Alvaro, Yang, Chao, Haizhao Yang, Blum, Volker
Kohn-Sham density functional theory is the most widely used workhorse method for first-principles atomistic simulations of materials based on their electronic structure, implemented in a broad range of community codes. A key bottleneck is the constru
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09f9a1738d0c30ebc48e1d82ff68cc93