Implementation and Testing of a Frozen Density Matrix−Divide and Conquer Algorithm

We have implemented and tested a frozen density matrix (FDM) approximation to the basic divide and conquer (DC) semiempirical algorithm. Molecular dynamics and Monte Carlo simulations were performed to estimate the advantages of the method. Results were compared to those obtained from the original D...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Spectroscopy, Kinetics, Environment, amp General Theory, 1999-03, Vol.103 (12), p.1868-1875
Hauptverfasser:	Ermolaeva, Maria D, van der Vaart, Arjan, Merz, Kenneth M
Format:	Artikel
Sprache:	eng
Schlagworte:	ALGORITHMS ELECTRONIC STRUCTURE MATERIALS SCIENCE MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS MOLECULAR DYNAMICS METHOD MOLECULAR ORBITAL METHOD MONTE CARLO METHOD ORGANIC COMPOUNDS QUANTUM MECHANICS VALIDATION
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!