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of 2
pro vyhledávání: '"Nikolaj Rønne"'
Autor:
Nikolaj Rønne, Mads-Peter V. Christiansen, Andreas Møller Slavensky, Zeyuan Tang, Florian Brix, Mikkel Elkjær Pedersen, Malthe Kjær Bisbo, Bjørk Hammer
Publikováno v:
Rønne, N, Christiansen, M P V, Slavensky, A M, Tang, Z, Brix, F, Pedersen, M E, Bisbo, M K & Hammer, B 2022, ' Atomistic structure search using local surrogate model ', The Journal of Chemical Physics, vol. 157, no. 17, pp. 174115 . https://doi.org/10.1063/5.0121748
We describe a local surrogate model for use in conjunction with global structure search methods. The model follows the Gaussian approximation potential (GAP) formalism and is based on a the smooth overlap of atomic positions descriptor with sparsific
Publikováno v:
Christiansen, M P V, Rønne, N & Hammer, B 2022, ' Atomistic global optimization X : A Python package for optimization of atomistic structures ', Journal of Chemical Physics, vol. 157, no. 5, 054701 . https://doi.org/10.1063/5.0094165
Modelling and understanding properties of materials from first principles require knowledge of the underlying atomistic structure. This entails knowing the individual identity and position of all involved atoms. Obtaining such information for macro-m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e1270b409e3f6e1cb489a36084814604
https://pure.au.dk/portal/da/publications/atomistic-global-optimization-x(e4667cb4-dafd-4750-90e4-323a935674ba).html
https://pure.au.dk/portal/da/publications/atomistic-global-optimization-x(e4667cb4-dafd-4750-90e4-323a935674ba).html