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Numerical simulation of quantum spins in a dissipative environment.

Nkosinathi Dlamini

Published Jan 1, 2016• 0 citations
OpenAlex

Abstract

When modelling real physical systems, one should always consider the influence of the environment.The study of open quantum systems aims precisely at the assessment of the role of the environment in the evolution of these systems.The computational study of these systems is in general a formidable task.However, in many instances one can approximate the environment by means of classical dynamics.For such cases, when the environment is in a thermal state, one can generalize non-Hamiltonian equations of motion to quantum-classical dynamics in order to control the thermodynamic temperature.Such a generalization is achieved within the partial Wigner representation of quantum mechanics, and leads to a quantum-classical evolution of the system.We have studied how to simulate a thermal bath, by means of the least possible number of additional extended variables [1].This has been achieved upon reformulating the Nosé-Hoover Power (NHP) thermostat in quantum-classical theory.When applied to the dissipative evolution of a quantum spin the NHP thermostat, obtained numerical results in agreement with those obtained using Nosè-Hoover chains.However, since a fewer number of variables are needed to achieve the correct sampling of the canonical distribution at equilibrium, the NHP thermostat promises to be better suited for the simulation of low dimensional open quantum system on discrete grids.Following this the quantum dynamics of a XXZ two-spin chain interacting with multiple bosonic baths have been studied, within the mixed Wigner-Heisenberg representation of quantum mechanics.In particular, we have simulated the dynamics of the reduced density matrix ρ s (t), along with the time evolution of the quantum entanglement of the two spins via the concurrence C (ρ).

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When modelling real physical systems, one should always consider the influence of the environment.The study of open quantum systems aims precisely at the assessment of the role of the environment in the evolution of these systems.The computational study of these systems is in general a formidable task.However, in many instances one can approximate the environment by means of classical dynamics.For such cases, when the environment is in a thermal state, one can generalize non-Hamiltonian equations of motion to quantum-classical dynamics in order to control the thermodynamic temperature.Such a generalization is achieved within the partial Wigner representation of quantum mechanics, and leads to a quantum-classical evolution of the system.We have studied how to simulate a thermal bath, by means of the least possible number of additional extended variables [1].This has been achieved upon reformulating the Nosé-Hoover Power (NHP) thermostat in quantum-classical theory.When applied to the dissipative evolution of a quantum spin the NHP thermostat, obtained numerical results in agreement with those obtained using Nosè-Hoover chains.However, since a fewer number of variables are needed to achieve the correct sampling of the canonical distribution at equilibrium, the NHP thermostat promises to be better suited for the simulation of low dimensional open quantum system on discrete grids.Following this the quantum dynamics of a XXZ two-spin chain interacting with multiple bosonic baths have been studied, within the mixed Wigner-Heisenberg representation of quantum mechanics.In particular, we have simulated the dynamics of the reduced density matrix ρ s (t), along with the time evolution of the quantum entanglement of the two spins via the concurrence C (ρ).
A novel method is introduced in order to treat the dissipative dynamics of quantum systems interacting with a bath of classical degrees of freedom. The method is based upon an extension of the Nosè–Hoover chain (constant temperature) dynamics to quantum-classical systems. Both adiabatic and nonadiabatic numerical calculations on the relaxation dynamics of the spin-boson model show that the quantum-classical Nosè–Hoover chain dynamics represents the thermal noise of the bath in an accurate and simple way. Numerical comparisons, both with the constant-energy calculation and with the quantum-classical Brownian motion treatment of the bath, show that the quantum-classical Nosè–Hoover chain dynamics can be used to introduce dissipation in the evolution of a quantum subsystem even with just one degree of freedom for the bath. The algorithm can be computationally advantageous in modelling, within computer simulation, the dynamics of a quantum subsystem interacting with complex molecular environments.
Open quantum systems have drawn attention over decades due to its applicability in the foundation of theoretical physics, e.g. statistical mechanics, quantum mechanics and condensed matter physics. The dynamics of open quantum systems has been described as separate entities from their surrounding environment that consists of a very large number of modes, somehow coupled to the mode of the system. Even though the exact solution of the dynamical behavior of the system is impossible to calculate, we obtain a tentative solution using the crucial Markov approximation. The input-output formalism of the quantum Langevin equation (QLE) has been considered as a useful tool which provides a semi-classical description of the dynamics of the system, whereas the master equation provides a complete picture of the dynamics of the system expressed in terms of density matrix. While studying the dynamics of nonlinear system/environment coupling using QLE, we see, for a small value of external field, that the steady state system field does not change much from the steady state field obtained in the absence of nonlinear dissipation. However, in a case where a stronger external field is applied, we see that the deviation becomes substantial from the solution of linear system. We also see that the nonlinear coupling introduces significant difference in the cavity fluctuation spectrum. The description, therefore, provides a potential explanation of parametric effects in terms of nonlinear dissipation phenomena associated with the nonlinear coupling. Even though the theories developed in the context of open quantum systems have proven to be powerful tools, they do not provide a satisfactory platform to be implemented on non-linear Hamiltonians. We often approximate it by linearizing over nonlinear steady state field amplitude, and therefore, the interesting effects are often overlooked. The limitation of the analytics provokes us to simulate open quantum dynamics numerically. The numerical method consists of transformation of the environmental degrees of freedom to a one-dimensional many-body chain, and the computational technique includes numerical diagonalization and renormalization process. The time-adaptive density matrix renormalisation group (t-DMRG) is known as one of the most powerful techniques for the simulation of strongly-correlated many-body quantum systems. In this thesis, along with the theoretical modeling, we implement DMRG numerical scheme for the simulation of canonical S/B model by mapping it to one-dimensional harmonic chain with nearest neighbor interactions, and use the method to investigate the dynamics of the free dissipative system. The thermalization of open quantum systems is also studied by generating minimally entangled typical thermal states (METTS) through imaginary time evolution, and real-time evolving an empty system in the presence of the thermal bath. Further, we simulate coherently driven free dissipative Kerr nonlinear system numerically using Euler's method by solving Heisenberg equation of motion and t-DMRG algorithm, and demonstrate how the numerical results are analogous to classical bistability. By comparing with analytics, we see that the DMRG numerics is analogous to the quantum-mechanical exact solution obtained by mapping the equation of motion of the density matrix of the system to a Fokker-Plank equation. The comparison between two different numerical techniques shows that the semi-classical Euler's method determines the dynamics of the system field of one among two coherent branches, whereas DMRG numerics gives the superposition of both of them. Hence, DMRG-determined time dynamics undergoes generating non-classical states. Our approach of dealing with nonlinearity represents an important contribution in the developments of technique to study the dynamical and steady-state behavior of open quantum systems, which is a fundamental aspect of quantum physics.
Complex environments, such as molecular matrices and biological material, play a fundamental role in many important dynamic processes in condensed phases. Because it is extremely difficult to conduct full quantum dynamics simulations on such environments due to their many degrees of freedom, here, we treat in detail the environment only around the main system of interest (the subenvironment), while the other degrees of freedom needed to maintain the equilibrium temperature are described by a simple harmonic bath, which we call a quantum thermostat. The noise generated by the subenvironment is spatially non-local and non-Gaussian and cannot be characterized by the fluctuation-dissipation theorem. We describe this model by simulating the dynamics of a two-level system (TLS) that interacts with a subenvironment consisting of a one-dimensional XXZ spin chain. The hierarchical Schrödinger equations of motion are employed to describe the quantum thermostat, allowing for time-irreversible simulations of the dynamics at arbitrary temperature. To see the effects of a quantum phase transition of the subenvironment, we investigate the decoherence and relaxation processes of the TLS at zero and finite temperatures for various values of the spin anisotropy. We observed the decoherence of the TLS at finite temperature even when the anisotropy of the XXZ model is enormous. We also found that the population-relaxation dynamics of the TLS changed in a complex manner with the change in the anisotropy and the ferromagnetic or antiferromagnetic orders of spins.
The method of Nosé and Hoover1,2 to create canonically distributed positions and momenta in classical molecular dynamics simulations is frequently used. Hamilton's equations of motion are supplemented by time-dependent pseudofriction terms that convert the microcanonical isoenergetic time evolution into a canonical isothermal time evolution, thus permitting the calculation of canonical ensemble averages by time averaging. We show that for one quantum particle in an external harmonic oscillator, the equations of motion in terms of coherent states can easily be modified in an analogous manner to mimic the coupling of the system to a thermal bath and create a quantum canonical ensemble.3 The method is generalised to a system of two identical quantum particles. In the resulting equations of motion, one obtains an additional attractive term for bosons and a repulsive term for fermions in the dynamics of the pseudofriction coefficients, leading to a correctly sampled thermal weight.
The rapid development of quantum computers has enabled demonstrations of quantum advantages on various tasks. However, real quantum systems are always dissipative due to their inevitable interaction with the environment, and the resulting non-unitary dynamics make quantum simulation challenging with only unitary quantum gates. In this work, we present an innovative and scalable method to simulate open quantum systems using quantum computers. We define an adjoint density matrix as a counterpart of the true density matrix, which reduces to a mixed-unitary quantum channel and thus can be effectively sampled using quantum computers. This method has several benefits, including no need for auxiliary qubits and noteworthy scalability. Moreover, some long-time properties like steady states and the thermal equilibrium can also be investigated as the adjoint density matrix and the true dissipated one converge to the same state. Finally, we present deployments of this theory in the dissipative quantum XY model for the evolution of correlation and entropy with short-time dynamics and the disordered Heisenberg model for many-body localization with long-time dynamics. This work promotes the study of real-world many-body dynamics with quantum computers, highlighting the potential to demonstrate practical quantum advantages.