Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Akshay Krishna Ammothum Kandy"'
Autor:
Carlos R. Salazar, Akshay Krishna Ammothum Kandy, Jean Furstoss, Quentin Gromoff, Jacek Goniakowski, Julien Lam
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-12 (2024)
Abstract Despite numerous efforts from numerical approaches to complement experimental measurements, several fundamental challenges have still hindered one’s ability to truly provide an atomistic picture of the nucleation process in nanocrystals. A
Externí odkaz:
https://doaj.org/article/920e9a75907344dabe74e2139ccf9965
Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training-se
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::16f801ac1285f51c99f7689d144b2a30
https://doi.org/10.26434/chemrxiv-2022-r9n57
https://doi.org/10.26434/chemrxiv-2022-r9n57
Autor:
Bojana Kocmaruk, Akshay Krishna Ammothum Kandy, Kersti Hermansson, Jolla Kullgren, Peter Broqvist
Publikováno v:
The Journal of Chemical Physics. 158:054116
A computational protocol is developed for efficient studies of partially reduced redox-active oxides using the self-consistent charge density functional tight-binding method. The protocol is demonstrated for ceria, which is a prototypical reducible o
Publikováno v:
Journal of Chemical Theory and Computation
The Curvature Constrained Splines (CCS) methodology has been used for fitting repulsive potentials to be used in SCC-DFTB calculations. The benefit of using CCS is that the actual fitting of the repulsive potential is performed through quadratic prog