Gaussian approximation potentials: Theory, software implementation and application examples.

Klawohn, Sascha; Darby, James P; Kermode, James R; Csányi, Gábor; Caro, Miguel A; Bartók, Albert P

Klawohn, Sascha; Darby, James P; Kermode, James R; Csányi, Gábor; Caro, Miguel A; Bartók, Albert P.

Affiliation

Klawohn S; Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom.
Darby JP; Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom.
Kermode JR; Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom.
Csányi G; Engineering Laboratory, University of Cambridge, Cambridge CB2 1PZ, United Kingdom.
Caro MA; Department of Chemistry and Materials Science, Aalto University, 02150 Espoo, Finland.
Bartók AP; Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom and Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom.

J Chem Phys ; 159(17)2023 Nov 07.

Article de En | MEDLINE | ID: mdl-37929869

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Texte intégral: 1 Collection: 01-internacional Base de données: MEDLINE Langue: En Journal: J Chem Phys Année: 2023 Type de document: Article Pays d'affiliation: Royaume-Uni Pays de publication: États-Unis d'Amérique

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