Multi-objective optimization techniques to design the Pareto front of organic dielectric polymers

We present two Monte Carlo algorithms to find the Pareto front of the chemical space of a class of dielectric polymers that is most interesting with respect to optimizing both the bandgap and dielectric constant. Starting with a dataset generated from density functional theory calculations, we used...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Computational materials science 2016-12, Vol.125 (C), p.92-99
Hauptverfasser:	Mannodi-Kanakkithodi, Arun, Pilania, Ghanshyam, Ramprasad, Rampi, Lookman, Turab, Gubernatis, James E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory Materials informatics MATERIALS SCIENCE MATHEMATICS AND COMPUTING Multi-objective optimization
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!