Abstract: "The Car-Parrinello (CP) approach to ab initio molecular dynamics serves as an approximation to time-dependent Born- Oppenheimer (BO) calculations. It replaces the explicit minimization of the energy functional by a fictitious Newtonian dynamics and therefore introduces an artificial...

Ausführliche Beschreibung

Bibliographische Detailangaben

Hauptverfasser:	Bornemann, Folkmar 1967- (VerfasserIn), Schütte, Christof 1966- (VerfasserIn)
Format:	Buch
Sprache:	English
Veröffentlicht:	Berlin-Wilmersdorf Konrad-Zuse-Zentrum für Informationstechnik 1996
Schriftenreihe:	Konrad-Zuse-Zentrum für Informationstechnik <Berlin>: Preprint SC 1996,20
Schlagworte:	Quantentheorie Adiabatic invariants Mass (Physics) Molecular dynamics > Simulation methods Quantum theory
Zusammenfassung:	Abstract: "The Car-Parrinello (CP) approach to ab initio molecular dynamics serves as an approximation to time-dependent Born- Oppenheimer (BO) calculations. It replaces the explicit minimization of the energy functional by a fictitious Newtonian dynamics and therefore introduces an artificial mass parameter [mu] which controls the electronic motion. A recent theoretical investigation shows that the CP-error, i.e., the deviation of the CP-solution from the BO-solution decreases like [mu][superscript 1/2] asymptotically. Since the computational effort increases like [mu][superscript -1/2], the choice of [mu] has to find a compromise between efficiency and accuracy. The asymptotical result is used in this paper to construct an easily implemented algorithm which automatically controls [mu]: the parameter [mu] is repeatedly adapted during the simulation by choosing [mu] as large as possible while pushing an error measure below a user-given tolerance. The performance and reliability of the algorithm is illustrated by a typical example."
Beschreibung:	11 S. graph. Darst.