Zobrazeno 1 - 2
of 2
pro vyhledávání: '"Vladimir V. Ladygin"'
Bayesian learning of thermodynamic integration and numerical convergence for accurate phase diagrams
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free-energy functions using
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5cb58cc829a8edb126dcd69b05f06e62
Autor:
Ghaderzadeh S; Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany., Ladygin V; Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany.; Moscow Institute of Physics and Technology, Institutskiy Pereulok 9, Dolgoprudny, Moscow Region 141700, Russia., Ghorbani-Asl M; Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany., Hlawacek G; Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany., Schleberger M; Fakultät für Physik and CENIDE, Universität Duisburg-Essen, D-47057 Duisburg, Germany., Krasheninnikov AV; Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany.; Department of Applied Physics, Aalto University, Aalto, 00076 Espoo, Finland.
Publikováno v:
ACS applied materials & interfaces [ACS Appl Mater Interfaces] 2020 Aug 19; Vol. 12 (33), pp. 37454-37463. Date of Electronic Publication: 2020 Aug 07.
