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arXiv:cond-mat/0311544 · Chemical Physics

Simulating spin-boson dynamics with stochastic Liouville–von Neumann equations

Jürgen T. Stockburger

Published Oct 17, 2003• 83 citations
arXivHTMLPDF
DOI
10.1016/j.chemphys.2003.09.014

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We formulate the thermofield dynamics for time-dependent systems by combining the Liouville-von Neumann equation, its invariant operators, and the basic notions of thermofield dynamics. The new formulation is applied to time-dependent bosons and fermions by using the time-dependent annihilation and creation operators that satisfy the Liouville-von Neumann equation. It is shown that the thermal state is the time- and temperature-dependent vacuum state and a general formula is derived to calculate the thermal expectation value of operators.
A general method is developed which enables the exact treatment of the non-Markovian quantum dynamics of open systems through a Monte Carlo simulation technique. The method is based on a stochastic formulation of the von Neumann equation of the composite system and employs a pair of product states following a Markovian random jump process. The performance of the method is illustrated by means of stochastic simulations of the dynamics of open systems interacting with a Bosonic reservoir at zero temperature and with a spin bath in the strong coupling regime.
We derive a master equation from the exact stochastic Liouville–von-Neumann (SLN) equation (Stockburger and Grabert 2002 Phys. Rev. Lett. 88 170407 ). The latter depends on two correlated noises and describes exactly the dynamics of an oscillator (which can be either harmonic or present an anharmonicity) coupled to an environment at thermal equilibrium. The newly derived master equation is obtained by performing analytically the average over different noise trajectories. It is found to have a complex hierarchical structure that might be helpful to explain the convergence problems occurring when performing numerically the stochastic average of trajectories given by the SLN equation (Koch et al 2008 Phys. Rev. Lett. 100 230402, Koch 2010 PhD thesis Fakultät Mathematik und Naturwissenschaften der Technischen Universitat Dresden).