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arXiv:1003.1177 · Physical Review A

Born-Oppenheimer approximation for open quantum systems within the quantum trajectory approach

X. L. Huang, S. L. Wu, L. C. Wang, X. X. Yi

Published May 17, 2010• 2 citations
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Abstract

Using the quantum trajectory approach, we extend the Born-Oppenheimer (BO) approximation from closed to open quantum systems, where the open quantum system is described by a master equation in Lindblad form. The BO approximation is defined and the validity condition is derived. We find that the dissipation in fast variables improves the BO approximation, unlike the dissipation in slow variables. A detailed comparison is presented between this extension and our previous approximation based on the effective Hamiltonian approach [X. L. Huang and X. X. Yi, Phys. Rev. A 80, 032108 (2009)]. Several additional features and advantages are analyzed, which show that the two approximations are complementary to each other. Two examples are described to illustrate our method.

DOI
10.1103/physreva.81.052113

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Using the quantum trajectory approach, we extend the Born-Oppenheimer (BO) approximation from closed to open quantum systems, where the open quantum system is described by a master equation in Lindblad form. The BO approximation is defined and the validity condition is derived. We find that the dissipation in fast variables improves the BO approximation, unlike the dissipation in slow variables. A detailed comparison is presented between this extension and our previous approximation based on the effective Hamiltonian approach [X. L. Huang and X. X. Yi, Phys. Rev. A 80, 032108 (2009)]. Several additional features and advantages are analyzed, which show that the two approximations are complementary to each other. Two examples are described to illustrate our method.
We generalize the standard Born-Oppenheimer approximation to the case of open quantum systems. We define the zeroth-order Born-Oppenheimer approximation for an open quantum system as the regime in which its effective Hamiltonian can be diagonalized with fixed slowly changing variables. We then establish validity and invalidity conditions for this approximation for two types of dissipations---the spin relaxation and the dissipation of center-of-mass motion. As an example, the Born-Oppenheimer approximation for a two-level open system is analyzed.
Away from equilibrium, the properties of open quantum systems depend on the details of their environment. A microscopic derivation of a master equation (ME) is therefore crucial. Of particular interest are Lindblad-type equations, not only because they provide the most general class of Markovian MEs, but also since they are the starting point for efficient quantum trajectory simulations. Lindblad-type MEs are commonly derived from the Born-Markov-Redfield equation via a rotating-wave approximation (RWA). However the RWA is valid only for ultraweak system-bath coupling and often fails to accurately describe nonequilibrium processes. Here we derive an alternative Lindbladian approximation to the Redfield equation, which does not rely on ultraweak system-bath coupling. Applying it to an extended Hubbard model coupled to Ohmic baths, we show that, especially away from equilibrium, it provides a good approximation in large parameter regimes where the RWA fails.
We study the quantum foundations of a theory of large amplitude collective motion for a Hamiltonian expressed in terms of canonical variables. In previous work the separation into slow and fast (collective and noncollective) variables was carried out without the explicit intervention of the Born-Oppenheimer approach. The addition of the Born-Oppenheimer assumption not only provides support for the results found previously in leading approximation, but also facilitates an extension of the theory to include an approximate description of the fast variables and their interaction with the slow ones. Among other corrections, one encounters the Berry vector and scalar potential. The formalism is illustrated with the aid of some simple examples, where the potentials in question are actually evaluated and where the accuracy of the Born-Oppenheimer approximation is tested. Variational formulations of both Hamiltonian and Lagrangian type are described for the equations of motion for the slow variables.
We develop a mixed quantum-classical framework, dubbed the moving Born-Oppenheimer approximation (MBOA), to describe the dynamics of slow degrees of freedom (DOFs) coupled to fast ones. As in the Born-Oppenheimer approximation (BOA), the fast degrees of freedom adiabatically follow a state that depends on the slow ones. Unlike the BOA, this state depends on both the positions and the momenta of the slow DOFs. We study several model systems: a spin-1/2 particle and a spinful molecule moving in a spatially inhomogeneous magnetic field, and a gas of fast particles coupled to a piston. The MBOA reveals rich dynamics for the slow degree of freedom, including reflection, dynamical trapping, and mass renormalization. It also significantly modifies the state of the fast DOFs. For example, the spins in the molecule are entangled and squeezed, while the gas of fast particles develops gradients that are synchronized with the motion of the piston for a long time. The MBOA can be used to describe both classical and quantum systems and has potential applications in quantum chemistry, correlated materials, atomic physics, molecular dynamics, and quantum sensing.
Understanding system-environment correlations in open quantum systems is vital for various quantum information and technology applications. However, these correlations are often overlooked or hidden in derivations of open-quantum-system master equations, especially when applying the Born approximation. To address this issue, given a microscopic model, we demonstrate how to retain system-environment correlation within commonly used master equations, such as the Markovian Lindblad, Redfield, second-order time convolutionless, second-order Nakajima-Zwanzig, and second-order universal Lindblad-like equations. We show that each master equation corresponds to a particular approximation on the system-environment correlation operator. In particular, our analysis exposes the form of the hidden system-environment correlation in the Markovian Lindblad equation derived using the Born approximation. We also identify that the processes leading to the Redfield equation yield an inaccurate initial-time system-environment correlation approximation. By fixing this problem, we propose a corrected Redfield equation with an improved prediction for early stages of the time evolution. We further illustrate our results in two examples, which imply that the second-order universal Lindblad-like equation captures correlation more accurately than the other standard master equations. Published by the American Physical Society 2024