Regensburg 2004 – wissenschaftliches Programm
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CPP: Chemische Physik und Polymerphysik
CPP 16: POSTER: Computational Physics, Complex Systems
CPP 16.1: Poster
Dienstag, 9. März 2004, 17:00–19:00, B
Monte Carlo methods for propagating multi-dimensional wave packets and density matrices — •M. Schröder1,2, U. Kleinekathöfer1,2, and M. Schreiber2 — 1International University Bremen, 28725 Bremen, Germany — 2Institut für Physik, Technische Universität Chemnitz, 09107 Chemnitz
The calculation of the time evolution of multi-dimensional wave packets and density matrices can be a very CPU-time and memory consuming process. Here we propose new mechanisms to reduce the dimensionality of the problem at the expense of an additional stochastic process. For density matrices a new method for stochastic unraveling of general time-local quantum master equations (QME) which involve the reduced density operator at time t only is proposed. The present kind of jump algorithm enables a numerically efficient treatment of QMEs which are not of Lindblad form [1]. A similar formalism is developed for the propagation of multi-dimensional wave packets. As in a time-dependent Hartree approach only one-dimensional wave packets have to be propagated. The correlation between the dimensions is reintroduced through the stochastic process.
[1] U. Kleinekathöfer, I. Kondov and M. Schreiber, Phys. Rev. E 66, 037701 (2002); J. Chem. Phys. 119, 6635 (2003).