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Simultaneous integration of mixed quantum-classical systems by density matrix evolution equations using interaction representation and adaptive time step integrator

par Lensink, Marc ;Mavri, Janez;Berendsen, Herman Jc C
Référence Journal of computational chemistry, 17, 11, page (1287-1295)
Publication Publié, 1996-08

Article révisé par les pairs

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Résumé :

A density matrix evolution method [H. J. C. Berendsen and J. Mavri, J. Phys. Chem., 97, 13464 (1993)] to simulate the dynamics of quantum systems embedded in a classical environment is applied to study the inelastic collisions of a classical particle with a five-level quantum harmonic oscillator. We improved the numerical performance by rewriting the Liouville - von Neumann equation in the interaction representation and so eliminated the frequencies of the unperturbed oscillator. Furthermore, replacement of the fixed time step fourth-order Runge-Kutta integrator with an adaptive step size control fourth-order Runge-Kutta resulted in significantly lower computational effort at the same desired accuracy. © 1996 by John Wiley & Sons, Inc.