The dynamics of quantum systems can be approximated by the time propagation of Gaussian wave packets. Applying a time dependent variational principle, the time evolution of the parameters of the coupled Gaussian wave packets can be calculated from a set of ordinary differential equations. Unfortunately, the set of equations is ill behaved in most practical applications, depending on the number of propagated Gaussian wave packets, and methods for regularization are needed. We present a general method for regularization based on applying adequate nonholonomic inequality constraints to the evolution of the parameters, keeping the equations of motion well behaved. The power of the method is demonstrated for a nonintegrable system with two degrees of freedom.
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28 January 2008
Research Article|
January 31 2008
Time propagation of constrained coupled Gaussian wave packets Available to Purchase
Tomaž Fabčič;
Tomaž Fabčič
a)
Institut für Theoretische Physik 1,
Universität Stuttgart
, 70550 Stuttgart, Germany
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Jörg Main;
Jörg Main
Institut für Theoretische Physik 1,
Universität Stuttgart
, 70550 Stuttgart, Germany
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Günter Wunner
Günter Wunner
Institut für Theoretische Physik 1,
Universität Stuttgart
, 70550 Stuttgart, Germany
Search for other works by this author on:
Tomaž Fabčič
a)
Institut für Theoretische Physik 1,
Universität Stuttgart
, 70550 Stuttgart, Germany
Jörg Main
Institut für Theoretische Physik 1,
Universität Stuttgart
, 70550 Stuttgart, Germany
Günter Wunner
Institut für Theoretische Physik 1,
Universität Stuttgart
, 70550 Stuttgart, Germany
a)
Electronic mail: [email protected].
J. Chem. Phys. 128, 044116 (2008)
Article history
Received:
June 21 2007
Accepted:
November 13 2007
Citation
Tomaž Fabčič, Jörg Main, Günter Wunner; Time propagation of constrained coupled Gaussian wave packets. J. Chem. Phys. 28 January 2008; 128 (4): 044116. https://doi.org/10.1063/1.2821751
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