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arXiv:cond-mat/0303059

A numerical method for generation of quantum noise and solution of generalized c-number quantum Langevin equation

Dhruba Banerjee, Bidhan Chandra Bag, Suman Kumar Banik, Deb Shankar Ray

Published Mar 4, 2003• 0 citations
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Abstract

Based on a coherent state representation of noise operator and an ensemble averaging procedure we have recently developed [Phys. Rev. E {\bf 65}, 021109 (2002); {\it ibid.} 051106 (2002)] a scheme for quantum Brownian motion to derive the equations for time evolution of {\it true} probability distribution functions in $c$-number phase space. We extend the treatment to develop a numerical method for generation of $c$-number noise with arbitrary correlation and strength at any temperature, along with the solution of the associated generalized quantum Langevin equation. The method is illustrated with the help of a calculation of quantum mean first passage time in a cubic potential to demonstrate quantum Kramers turnover and quantum Arrhenius plot.

DOI
10.48550/arxiv.cond-mat/0303059

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We first point out that nonrelativistic quantum mechanics formulated at imaginary time s = it can formally be recognized as the Fokker-Planck description of a classical Brownian motion, which occurs (in general) in a medium where particles are absorbed and emitted. We next offer a new formulation of quantum dynamics, which is basically the Langevin treatment of that Brownian motion. More explicitly, we derive a noise average representation of the transition probability W ( X", s"|X', s' ) in terms of the solutions to a Langevin equation with a Gaussian white noise. Upon analytic continuation back to real time W ( X", s"|X', s' ) becomes the propagator of the original Schrödinger equation, namely we have ⟨ X", t"|X', t' ⟩ = W ( X", it"|X', it' ). The main advantage of this approach is to permit a systematic application to quantum-dynamical problems of the mathematical techniques developed in the theory of classical stochastic processes, even when vector potentials and/or time-dependent potentials are present.
We have presented a simple approach to quantum theory of Brownian motion and barrier crossing dynamics. Based on an initial coherent state representation of bath oscillators and an equilibrium canonical distribution of quantum-mechanical mean values of their co-ordinates and momenta we have derived a c number generalized quantum Langevin equation. The approach allows us to implement the method of classical non-Markovian Brownian motion to realize an exact generalized non-Markovian quantum Kramers' equation. The equation is valid for arbitrary temperature and friction. We have solved this equation in the spatial diffusion-limited regime to derive quantum Kramers' rate of barrier crossing and analyze its variation as a function of the temperature and friction. While almost all the earlier theories rest on quasiprobability distribution functions (e.g., Wigner function) and path integral methods, the present work is based on true probability distribution functions and is independent of path integral techniques. The theory is a natural extension of the classical theory to quantum domain and provides a unified description of thermally activated processes and tunneling.
We derive a ccc-number generalized Langevin equation (GLE) describing the evolution of the expectation values ${\ensuremath{\langle}{x}_{i}\ensuremath{\rangle}}_{t}$ of the atomic position operators xi{x}_{i}xi​ of an open system. The latter is coupled linearly to a harmonic bath kept at a fixed temperature. The equations of motion contain a non-Markovian friction term with the classical kernel [L. Kantorovich, Phys. Rev. B 78, 094304 (2008)] and a zero mean non-Gaussian random force with correlation functions that depend on the initial preparation of the open system. We used a density operator formalism without assuming that initially the combined system was decoupled. The only approximation made in deriving quantum GLE consists of assuming that the Hamiltonian of the open system at time ttt can be expanded up to the second order with respect to operators of atomic displacements ${u}_{i}={x}_{i}\ensuremath{-}{\ensuremath{\langle}{x}_{i}\ensuremath{\rangle}}_{t}$ in the open system around their exact atomic positions ${\ensuremath{\langle}{x}_{i}\ensuremath{\rangle}}_{t}$ (the ``harmonization'' approximation). The noise is introduced to ensure that sampling many quantum GLE trajectories yields exactly the average one. An explicit expression for the pair correlation function of the noise, consistent with the classical limit, is also proposed. Unlike the usually considered quantum operator GLE, the proposed ccc-number quantum GLE can be used in direct molecular dynamic simulations of open systems under general equilibrium or nonequilibrium conditions.
We propose a scheme for quantum brownian motion of a particle in a fermionic bath. Based on the spin coherent-state representation of the noise operators and a canonical thermal distribution of the associated c numbers, we derive a quantum analog of generalized Langevin equation for quantum-mechanical mean position of the particle subjected to an external force field. The approach allows us to map the quantum problem on a classical setting. The quantum dispersion around the mean can be estimated order by order by a set of quantum correction equations up to a desired degree of accuracy for a given nonlinear potential. We derive a quantum diffusion equation for free particle and show that quantization, in general, enhances the mean-square displacement. Increase in temperature leads to suppression of mean-square displacement. The method is based on canonical quantization procedure and may be used for understanding diffusive transport and thermally activated processes in a fermionic bath.
Abstract We propose a Langevin equation to describe the quantum Brownian motion of bounded particles based on a distinctive formulation concerning both the fluctuation and dissipation forces. The fluctuation force is similar to that employed in the classical case. It is a white noise with a variance proportional to the temperature. The dissipation force is not restricted to be proportional to the velocity and is determined in a way as to guarantee that the stationary state is given by a density operator of the Gibbs canonical type. To this end we derived an equation that gives the time evolution of the density operator, which turns out to be a quantum Fokker–Planck–Kramers equation. The approach is applied to the harmonic oscillator in which case the dissipation force is found to be non Hermitian and proportional to the velocity and position.
Quantum evolution was recently shown to be equivalent to the mathematical expectation of the stochastic motion described by the Schr\"odinger equation with momentum-coupled white noise [J. Shao, J. Chem. Phys. 159, 024128 (2023)]. The stochastic formulation provides a convenient means of evaluating quantum propagators because the involved kinetic and potential contributions are disentangled. With the help of the auxiliary functional averaging technique, we apply this scheme to the derivation of the quantum propagators for systems of exponential, linear, harmonic, and $\ensuremath{\delta}$-function potentials. Notably, our work presents a truly workable expression of the quantum propagator for the exponential potential problem. To demonstrate the features and advantages of this propagator, we use it to calculate the wave-packet dynamics and compare it to the split-operator method.