Rank-one basis made from matrix-product states for a low-rank approximation of molecular aggregates

An efficient low-rank approximation to complete active space (CAS) wavefunctions for molecular aggregates is presented. Molecular aggregates usually involve two different characteristic entanglement structures: strong intramolecular entanglement and weak intermolecular entanglement. In the method, l...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2019-08, Vol.151 (8), p.084110
Hauptverfasser:	Nishio, Soichiro, Kurashige, Yuki
Format:	Artikel
Sprache:	eng
Schlagworte:	Aggregates Anthracene Approximation Coupling (molecular) Couplings Dimers Electron states Entangled states Entanglement Mathematical analysis Wave functions
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!