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.
Skip Nav Destination
Article navigation
28 January 2008
Research Article|
January 31 2008
Time propagation of constrained coupled Gaussian wave packets
Tomaž Fabčič;
Tomaž Fabčič
a)
Institut für Theoretische Physik 1,
Universität Stuttgart
, 70550 Stuttgart, Germany
Search for other works by this author on:
Jörg Main;
Jörg Main
Institut für Theoretische Physik 1,
Universität Stuttgart
, 70550 Stuttgart, Germany
Search for other works by this author on:
Günter Wunner
Günter Wunner
Institut für Theoretische Physik 1,
Universität Stuttgart
, 70550 Stuttgart, Germany
Search for other works by this author on:
a)
Electronic mail: fabcic@itp1.uni-stuttgart.de.
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
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00