Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Salzbrenner, Pascal T."'
Autor:
Salzbrenner, Pascal T., Joo, Se Hun, Conway, Lewis J., Cooke, Peter I. C., Zhu, Bonan, Matraszek, Milosz P., Witt, William C., Pickard, Chris J.
Publikováno v:
J. Chem. Phys. 159, 144801 (2023)
Machine-learned interatomic potentials are fast becoming an indispensable tool in computational materials science. One approach is the ephemeral data-derived potential (EDDP), which was designed to accelerate atomistic structure prediction. The EDDP
Externí odkaz:
http://arxiv.org/abs/2306.06475
We present two developments for the numerical integration of a function over the Brillouin zone. First, we introduce a nonuniform grid, which we refer to as the Farey grid, that generalizes regular grids. Second, we introduce symmetry-adapted Voronoi
Externí odkaz:
http://arxiv.org/abs/2208.05981
Autor:
Wang, Hui, Salzbrenner, Pascal T, Errea, Ion, Peng, Feng, Lu, Ziheng, Liu, Hanyu, Zhu, Li, Pickard, Chris J, Yao, Yansun
Acknowledgements: H.W. is thankful to Y. Ma and M. Shiga for valuable discussions, to V. Minkov and M. Eremets for the XRD data, and to C.Wang for the EPC data. The project is supported by the National Natural Science Foundation of China (Grant No. 1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1882f4b0360a5314b6ebaa91ecc5d6ad
https://www.repository.cam.ac.uk/handle/1810/348870
https://www.repository.cam.ac.uk/handle/1810/348870
Autor:
Wang H; Key Laboratory for Photonic and Electronic Bandgap Materials (Ministry of Education), School of Physics and Electronic Engineering, Harbin Normal University, 150025, Harbin, China. wh@fysik.cn.; International Center for Computational Method & Software, College of Physics, Jilin University, 130012, Changchun, China. wh@fysik.cn., Salzbrenner PT; Department of Materials Science & Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge, CB3 0FS, UK., Errea I; Fisika Aplikatua Saila, Gipuzkoako Ingeniaritza Eskola, University of the Basque Country (UPV/EHU), Europa Plaza 1, 20018, Donostia/San Sebastián, Spain.; Centro de Física de Materiales (CSIC-UPV/EHU), Manuel de Lardizabal Pasealekua 5, 20018, Donostia/San Sebastián, Spain.; Donostia International Physics Center (DIPC), Manuel de Lardizabal Pasealekua 4, 20018, Donostia/San Sebastián, Spain., Peng F; College of Physics and Electronic Information, Luoyang Normal University, 471022, Luoyang, P. R. China., Lu Z; Department of Materials Science & Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge, CB3 0FS, UK., Liu H; International Center for Computational Method & Software, College of Physics, Jilin University, 130012, Changchun, China.; State Key Laboratory of Superhard Materials and International Center of Future Science, Jilin University, 130012, Changchun, China., Zhu L; Department of Physics, Rutgers University, Newark, NJ, 07102, USA., Pickard CJ; Department of Materials Science & Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge, CB3 0FS, UK.; Advanced Institute for Materials Research, Tohoku University 2-1-1 Katahira, Aoba, Sendai, 980-8577, Japan., Yao Y; Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan, S7N 5E2, Canada.
Publikováno v:
Nature communications [Nat Commun] 2023 Mar 25; Vol. 14 (1), pp. 1674. Date of Electronic Publication: 2023 Mar 25.
