A Comparison of Different Numerical Propagation Schemes for Solving the Time-Dependent Schrödinger Equation in the Position Representation in One Dimension for Mixed Quantum-and Molecular Dynamics Simulations

Various numerical integration schemes to calculate the propagation of a state following the time-dependent Schrodinger equation in the one dimensional position representation are presented and compared to each other. Three potentials have been used: a harmonic, a double-well and a zero potential. Ei...

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Veröffentlicht in:	Molecular simulation 1995-11, Vol.15 (5), p.301-322
Hauptverfasser:	Billeter, S. R., Van Gunsteren, W. F.
Format:	Artikel
Sprache:	eng
Schlagworte:	Molecular dynamics propagation quantum dynamics Schrödinger equation
Online-Zugang:	Volltext
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