Minimum energy path calculations with Gaussian process regression

The calculation of minimum energy paths for transitions such as atomic and/or spin re-arrangements is an important task in many contexts and can often be used to determine the mechanism and rate of transitions. An important challenge is to reduce the computational effort in such calculations, especi...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	arXiv.org 2017-03
Hauptverfasser:	Koistinen, Olli-Pekka, Maras, Emile, Vehtari, Aki, Jónsson, Hannes
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic properties Computation Crystal surfaces Electron density Energy Gaussian process Iterative methods Mathematical analysis Physics - Atomic and Molecular Clusters Physics - Chemical Physics Physics - Computational Physics Statistics - Computation Statistics - Machine Learning
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!