Zobrazeno 1 - 10
of 133
pro vyhledávání: '"Jesús, Carrete"'
Autor:
Xiaoqi Zhou, Zhisen Meng, Sylvain Picaud, Michel Devel, Jesús Carrete, Georg K. H. Madsen, Yulu Zhou, Zhao Wang
Publikováno v:
ACS Omega, Vol 6, Iss 42, Pp 27898-27904 (2021)
Externí odkaz:
https://doaj.org/article/eeb9541ff5824f5a852205acebdb9477
Autor:
Mauro Fava, Nakib Haider Protik, Chunhua Li, Navaneetha Krishnan Ravichandran, Jesús Carrete, Ambroise van Roekeghem, Georg K. H. Madsen, Natalio Mingo, David Broido
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-7 (2021)
Abstract The promise enabled by boron arsenide’s (BAs) high thermal conductivity (κ) in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using first principles calculations, we deter
Externí odkaz:
https://doaj.org/article/987984f27ecc4eb2844b7fc366b127b9
Publikováno v:
ACS Applied Energy Materials. 6:3944-3952
Publikováno v:
The Journal of Chemical Physics. 158
A reliable uncertainty estimator is a key ingredient in the successful use of machine-learning force fields for predictive calculations. Important considerations are correlation with error, overhead during training and inference, and efficient workfl
Publikováno v:
Physical Review B. 107
Publikováno v:
International Journal of Quantum Chemistry. 123
Autor:
Ralf Wanzenböck, Marco Arrigoni, Sebastian Bichelmaier, Florian Buchner, Jesús Carrete, Georg K. H. Madsen
Publikováno v:
Digital Discovery. 1:703-710
The covariance matrix adaptation evolution strategy (CMA-ES) and a fully automatically differentiable, transferable neural-network force field are combined to explore TiOx overlayer structures on SrTiO3(110) 3×1, 4×1 and 5×1 surfaces.
Publikováno v:
Physical Review B. 106
Publikováno v:
Physical Review Materials. 6
Publikováno v:
Physical Review B. 105