Exact distributed kinetic Monte Carlo simulations for on-lattice chemical kinetics: lessons learnt from medium- and large-scale benchmarks.

Savva, Giannis D; Benson, Raz L; Christidi, Ilektra-Athanasia; Stamatakis, Michail

Savva, Giannis D; Benson, Raz L; Christidi, Ilektra-Athanasia; Stamatakis, Michail.

Afiliação

Savva GD; Thomas Young Centre and Department of Chemical Engineering, University College London, Torrington Place, London WC1E 7JE, UK.
Benson RL; Thomas Young Centre and Department of Chemical Engineering, University College London, Torrington Place, London WC1E 7JE, UK.
Christidi IA; Research Software Development Group, Advanced Research Computing Centre, University College London, Gower Street, London WC1E 6BT, UK.
Stamatakis M; Thomas Young Centre and Department of Chemical Engineering, University College London, Torrington Place, London WC1E 7JE, UK.

Philos Trans A Math Phys Eng Sci ; 381(2250): 20220235, 2023 Jul 10.

Article em En | MEDLINE | ID: mdl-37211035

Palavras-chave

catalysis; distributed simulation; kinetic Monte Carlo; lattice; materials science; time-warp algorithm

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: Philos Trans A Math Phys Eng Sci Assunto da revista: BIOFISICA / ENGENHARIA BIOMEDICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Reino Unido

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