English

c-number Quantum Generalised Langevin Equation for an open system

Statistical Mechanics 2016-11-15 v1

Abstract

We derive a cc-number Generalised Langevin Equation (GLE) describing the evolution of the expectation values xit\left\langle x_{i}\right\rangle_{t} of the atomic position operators xix_{i} 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 - PRB 78, 094304 (2008){]} and a zero mean \emph{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 in assuming that the Hamiltonian of the open system at time tt can be expanded up to the second order with respect to operators of atomic displacements ui=xixitu_{i}=x_{i}-\left\langle x_{i}\right\rangle_{t} in the open system around their exact atomic positions xit\left\langle x_{i}\right\rangle_{t} (the "harmonisation" 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 cc-number quantum GLE can be used in direct molecular dynamic simulations of open systems under general equilibrium or non-equilibrium conditions.

Keywords

Cite

@article{arxiv.1607.02343,
  title  = {c-number Quantum Generalised Langevin Equation for an open system},
  author = {L. Kantorovich and H. Ness and L. Stella and C. Lorenz},
  journal= {arXiv preprint arXiv:1607.02343},
  year   = {2016}
}

Comments

33 pages, 4 pictures

R2 v1 2026-06-22T14:49:12.268Z