Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures

We present a practical procedure to obtain reliable and unbiased neural network based force fields for solids. Training and test sets are efficiently generated from global structural prediction runs, at the same time assuring the structural variety and importance of sampling the relevant regions of...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Physical chemistry chemical physics : PCCP 2019-03, Vol.21 (12), p.656-6516
Hauptverfasser: Marques, Mário R. G, Wolff, Jakob, Steigemann, Conrad, Marques, Miguel A. L
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!