Extended Lagrangian Born-Oppenheimer molecular dynamicswith dissipation

Stability and dissipation in the propagation of the electronic degrees of freedom in time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [ Niklasson , Phys. Rev. Lett. 97 , 123001 ( 2006 ) ; Phys. Rev. Lett. 100 , 123004 ( 2008 ) ] are analyzed. Because of the time-reversible pro...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 2009-06, Vol.130 (21), p.214109-214109-7
Hauptverfasser: Niklasson, Anders M. N., Steneteg, Peter, Odell, Anders, Bock, Nicolas, Challacombe, Matt, Tymczak, C. J., Holmström, Erik, Zheng, Guishan, Weber, Valery
Format: Artikel
Sprache:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:Stability and dissipation in the propagation of the electronic degrees of freedom in time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [ Niklasson , Phys. Rev. Lett. 97 , 123001 ( 2006 ) ; Phys. Rev. Lett. 100 , 123004 ( 2008 ) ] are analyzed. Because of the time-reversible propagation the dynamics of the extended electronic degrees of freedom is lossless with no dissipation of numerical errors. For long simulation times under "noisy" conditions, numerical errors may therefore accumulate to large fluctuations. We solve this problem by including a dissipative external electronic force that removes noise while keeping the energy stable. The approach corresponds to a Langevin-like dynamics for the electronic degrees of freedom with internal numerical error fluctuations and external, approximately energy conserving, dissipative forces. By tuning the dissipation to balance the numerical fluctuations the external perturbation can be kept to a minimum.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3148075