Semiclassical initial value series representation in the continuum limit: application to vibrational relaxation

The Journal of Chemical Physics
Jeremy M Moix, Eli Pollak

Abstract

A recently formulated continuum limit semiclassical initial value series representation (SCIVR) of the quantum dynamics of dissipative systems is applied to the study of vibrational relaxation of model harmonic and anharmonic oscillator systems. As is well known, the classical dynamics of dissipative systems may be described in terms of a generalized Langevin equation. The continuum limit SCIVR uses the Langevin trajectories as input, albeit with a quantum noise rather than a classical noise. Combining this development with the forward-backward form of the prefactor-free propagator leads to a tractable scheme for computing quantum thermal correlation functions. Here we present the first implementation of this continuum limit SCIVR series method to study two model problems of vibrational relaxation. Simulations of the dissipative harmonic oscillator system over a wide range of parameters demonstrate that at most only the first two terms in the SCIVR series are needed for convergence of the correlation function. The methodology is then applied to the vibrational relaxation of a dissipative Morse oscillator. Here, too, the SCIVR series converges rapidly as the first two terms are sufficient to provide the quantum mechanical relaxa...Continue Reading

References

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Citations

Jul 2, 2009·The Journal of Chemical Physics·Christoph-Marian Goletz, Frank Grossmann
Mar 10, 2012·The Journal of Chemical Physics·Riccardo Conte, Eli Pollak
Jun 28, 2011·The Journal of Chemical Physics·Thiago F Viscondi, Marcus A M de Aguiar
Oct 17, 2015·The Journal of Chemical Physics·Craig C Martens
Aug 21, 2010·The Journal of Physical Chemistry. B·Mohamad Toutounji
Jun 14, 2011·Journal of Chemical Theory and Computation·Mohamad Toutounji

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Software Mentioned

SCIVR

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