Zobrazeno 1 - 10
of 67
pro vyhledávání: '"Huhn, William P."'
Autor:
Oliveira, Micael J. T., Papior, Nick, Pouillon, Yann, Blum, Volker, Artacho, Emilio, Caliste, Damien, Corsetti, Fabiano, de Gironcoli, Stefano, Elena, Alin M., Garcia, Alberto, Garcia-Suarez, Victor M., Genovese, Luigi, Huhn, William P., Huhs, Georg, Kokott, Sebastian, Kucukbenli, Emine, Larsen, Ask H., Lazzaro, Alfio, Lebedeva, Irina V., Li, Yingzhou, Lopez-Duran, David, Lopez-Tarifa, Pablo, Luders, Martin, Marques, Miguel A. L., Minar, Jan, Mohr, Stephan, Mostofi, Arash A., O'Cais, Alan, Payne, Mike C., Ruh, Thomas, Smith, Daniel G. A., Soler, Jose M., Strubbe, David A., Tancogne-Dejean, Nicolas, Tildesley, Dominic, Torrent, Marc, Yu, Victor Wen-zhe
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic, i.e., regardless of how modular its internal structure may be, the cod
Externí odkaz:
http://arxiv.org/abs/2005.05756
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
Publikováno v:
Computer Physics Communications 254, 107314 (2020)
We present an implementation of all-electron density-functional theory for massively parallel GPGPU-based platforms, using localized atom-centered basis functions and real-space integration grids. Special attention is paid to domain decomposition of
Externí odkaz:
http://arxiv.org/abs/1912.06636
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:
Liu, Chi, Huhn, William, Du, Ke-Zhao, Vazquez-Mayagoitia, Alvaro, Dirkes, David, You, Wei, Kanai, Yosuke, Mitzi, David B., Blum, Volker
Publikováno v:
Phys. Rev. Lett. 121, 146401 (2018)
For a class of 2D hybrid organic-inorganic perovskite semiconductors based on $\pi$-conjugated organic cations, we predict quantitatively how varying the organic and inorganic component allows control over the nature, energy and localization of carri
Externí odkaz:
http://arxiv.org/abs/1803.07230
Autor:
Yu, Victor Wen-zhe, Corsetti, Fabiano, García, Alberto, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Lange, Björn, Lin, Lin, Lu, Jianfeng, Mi, Wenhui, Seifitokaldani, Ali, Vázquez-Mayagoitia, Álvaro, Yang, Chao, Yang, Haizhao, Blum, Volker
Publikováno v:
Computer Physics Communications 222 (2018) 267-285
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic struct
Externí odkaz:
http://arxiv.org/abs/1705.11191
Autor:
Huhn, William P., Blum, Volker
Publikováno v:
Phys. Rev. Materials 1, 033803 (2017)
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying conduction
Externí odkaz:
http://arxiv.org/abs/1705.01804
Autor:
Jensen, Stig Rune, Saha, Santanu, Flores-Livas, José A., Huhn, William, Blum, Volker, Goedecker, Stefan, Frediani, Luca
Publikováno v:
J. Phys. Chem. Lett., 2017, 8 (7), pp 1449-1457
Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $\mu$Hartree accuracy. These quasi-ex
Externí odkaz:
http://arxiv.org/abs/1702.00957
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
Publikováno v:
In Computer Physics Communications September 2020 254