A mathematical and numerical framework has been worked out to represent the density operator in phase space and to propagate it in time under dissipative conditions. The representation of the density operator is based on the Fourier pseudospectral method which allows a description both in configuration as well as in momentum space. A new propagation scheme which treats the complex eigenvalue structure of the dissipative Liouville superoperator has been developed. The framework has been designed to incorporate modern computer architecture such as parallelism and vectorization. Comparing the results to closed-form solutions exponentially fast convergence characteristics in phase space as well as in the time propagation is demonstrated. As an example of its usefulness, the new method has been successfully applied to dissipation under the constraint of selection rules. More specifically, a harmonic oscillator which relaxes to equilibrium under the constraint of second-order coupling to the bath was studied.
A mathematical and numerical framework has been worked out to represent the density operator in phase space and to propagate it in time under dissipative conditions. The representation of the density operator is based on the Fourier pseudospectral method which allows a description both in configuration as well as in momentum space. A new propagation scheme which treats the complex eigenvalue structure of the dissipative Liouville superoperator has been developed. The framework has been designed to incorporate modern computer architecture such as parallelism and vectorization. Comparing the results to closed-form solutions exponentially fast convergence characteristics in phase space as well as in the time propagation is demonstrated. As an example of its usefulness, the new method has been successfully applied to dissipation under the constraint of selection rules. More specifically, a harmonic oscillator which relaxes to equilibrium under the constraint of second-order coupling to the bath was studied.
A method for the numerical solution of the dissipative Liouville–von Neumann equation is presented. The reduced density operator is expanded in a basis of time-dependent wave functions. This guarantees that the size of the basis required in the representation of the density operator is minimal. Equations of motion for the expansion wave functions and the density matrix elements are obtained from the Dirac–Frenkel variational principle. The numerical effort of the method scales proportional to N, where N is the dimension of the relevant Hilbert space. As a first example, the dynamics of a three-mode system with vibronic coupling (with N≈50 000) coupled to a dissipative bath has been studied, modeling the S1/S2 states of pyrazine. For the cw-absorption spectrum, fast convergence with respect to the number of expansion wave functions has been obtained.
Using the exact path integral solution for the damped harmonic oscillator it is shown that in general there does not exist an exact dissipative Liouville operator describing the dynamics of the oscillator for arbitrary initial bath preparations. Exact nonstationary Liouville operators can be found only for particular preparations. Three physically meaningful examples are examined. An exact master equation is derived for thermal initial conditions. Second, the Liouville operator governing the time evolution of equilibrium correlations is obtained. Third, factorizing initial conditions are studied. Additionally, one can show that there are approximate Liouville operators independent of the initial preparation describing the long-time dynamics under appropriate conditions. The general form of these approximate master equations is derived and the coefficients are determined for special cases of the bath spectral density including the Ohmic, Drude, and weak coupling cases. The connection with earlier work is discussed.
A phase-space representation of Bloch–Redfield theory is used to describe the dynamical evolution of quantum dissipative systems. The resulting Liouville operator equations are capable of incorporating both the master equation in eigenstate space and the stochastic equation in classical phase space, and thus provide a useful framework for mixing classical, semiclassical, and quantum dynamics for simulating complicated dissipative systems. In addition, the proper limit of quantum dissipation, the approximate nature of the second-order cumulant truncation, the detailed balance of quantum correlation functions, and the reduction of dissipation by a transformation of the bath Hamiltonian are investigated within the framework of phase-space Bloch–Redfield theory.
We investigate the algebraic structure underlying the Lindblad equation for finite-dimensional open quantum systems. By introducing a suitable operator representation of the Liouville superoperator, we show that the dynamics can be formulated in terms of a closed algebra of Hermitian operators that is independent of the particular physical model. This formulation reveals that dissipative dynamics requires a substantially richer algebraic structure than purely unitary evolution, thereby providing a clear characterization of the additional complexity introduced by the Lindbladian. The resulting framework naturally leads to parametrizations of the dynamical map and to differential equations governing its evolution. We further derive recursion relations that enable the efficient construction of the algebra for systems of increasing dimension. Because the algebraic basis is universal, while all model-dependent information enters through a single set of coefficients, the proposed approach significantly reduces the computational cost of constructing the Liouville superoperator compared with direct methods. To facilitate the implementation of the method, we provide a Mathematica notebook containing a one-qubit example that can be systematically extended to an arbitrary number of qubits. The proposed framework therefore provides both a general mathematical description of finite-dimensional Lindblad dynamics and a practical foundation for efficient analytical and numerical implementations.
The time evolution of an open quantum system is governed by the Gorini-Kossakowski-Sudarshan-Lindlad equation for the reduced density operator of the system. This operator is obtained from the full density operator of the composite system involving the system itself, the bath, and the interactions between them, by performing a partial trace over the bath degrees of freedom. The entanglement between the system and the bath leads to a generalized Liouville evolution that involves, amongst other things, dissipation and decoherence of the system. In a similar fashion, the time evolution of a physical observable in a classically constrained dynamical system is governed by a generalization of the Liouville equation, in which the usual Poisson bracket is replaced by the so-called Dirac bracket. The generalization takes into account the reduction in the phase space of the system because of constraints which arise either because they are introduced by hand, or because of singular Lagrangians. We derive an intriguing, but precise classical-quantum correspondence between the aforementioned situations which connects the Lindblad operators to the constraints. The correspondence is illustrated in the ubiquitous example of coupled simple harmonic oscillators studied earlier in various contexts like quantum optics, dissipative quantum systems, Brownian motion, and the area law for the entropy of black holes.
The time evolution of an open quantum system is governed by the Gorini-Kossakowski-Sudarshan-Lindblad equation for the reduced density operator of the system. This operator is obtained from the full density operator of the composite system involving the system itself, the bath, and the correlations between them, by performing a partial trace over the bath degrees of freedom. The entanglement between the system and the bath leads to a generalized Liouville evolution that involves, among other things, dissipation and decoherence of the system. In a similar fashion, the time evolution of a physical observable in a classically constrained dynamical system is governed by a generalization of the Liouville equation, in which the usual Poisson bracket is replaced by the so-called Dirac bracket. The generalization takes into account the reduction in the phase space of the system because of constraints that arise either because they are introduced by hand or because of singular Lagrangians. We derive an intriguing but precise classical-quantum correspondence between the aforementioned situations which connects the Lindblad operators to the constraints. The correspondence is illustrated in the ubiquitous example of coupled simple harmonic oscillators studied earlier in various contexts such as quantum optics, dissipative quantum systems, Brownian motion, and the area law for the entropy of black holes.