Horenko, I. and Schmidt, B. and Schütte, Ch. (2002) Multidimensional Classical Liouville Dynamics with Quantum Initial Conditions. J. Chem. Phys., 117 (10). pp. 46434650.

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Official URL: http://dx.doi.org/10.1063/1.1498467
Abstract
A simple and numerically efficient approach to Wigner transforms and classical Liouville dynamics in phasespace is presented. The Wigner transform can be obtained with a given accuracy by optimal decomposition of an initial quantummechanical wavefunction in terms of a minimal set of Gaussian wavepackets. The solution of the classical Liouville equation within the locally quadratic approximation of the potential energy function requires a representation of the density in terms of an ensemble of narrow Gaussian phasespace packets. The corresponding equations of motion can be efficiently solved by a modified LeapFrog integrator. For both problems the use of MonteCarlo based techniques allows numerical calculation in multidimensional cases where gridbased methods such as fast Fourier transforms are prohibitive. In total, the proposed strategy provides a practical and efficient tool for classical Liouville dynamics with quantummechanical initial states.
Item Type:  Article 

Subjects:  Mathematical and Computer Sciences > Mathematics 
Divisions:  Department of Mathematics and Computer Science > Institute of Mathematics Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group 
ID Code:  73 
Deposited By:  Admin Administrator 
Deposited On:  03 Jan 2009 20:20 
Last Modified:  03 Mar 2017 14:39 
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