The orbital free density functional theory and the single density equation approach are formally equivalent. An orbital free density based quantum dynamical strategy is used to study the quantum-classical correspondence in both weakly and strongly coupled van der Pol and Duffing oscillators in the presence of an external electric field in one dimension. The resulting quantum hydrodynamic equations of motion are solved through an implicit Euler type real space method involving a moving weighted least square technique. The Lagrangian framework used here allows the numerical grid points to follow the wave packet trajectory. The associated classical equations of motion are solved using a sixth order Runge-Kutta method and the Ehrenfest dynamics is followed through the solution of the time dependent Schrodinger equation using a time dependent Fourier Grid Hamiltonian technique. Various diagnostics reveal a close parallelism between classical regular as well as chaotic dynamics and that obtained from the Bohmian mechanics.
The orbital free density functional theory and the single density equation approach are formally equivalent. An orbital free density based quantum dynamical strategy is used to study the quantum-classical correspondence in both weakly and strongly coupled van der Pol and Duffing oscillators in the presence of an external electric field in one dimension. The resulting quantum hydrodynamic equations of motion are solved through an implicit Euler type real space method involving a moving weighted least square technique. The Lagrangian framework used here allows the numerical grid points to follow the wave packet trajectory. The associated classical equations of motion are solved using a sixth order Runge-Kutta method and the Ehrenfest dynamics is followed through the solution of the time dependent Schrodinger equation using a time dependent Fourier Grid Hamiltonian technique. Various diagnostics reveal a close parallelism between classical regular as well as chaotic dynamics and that obtained from the Bohmian mechanics.
Quantum potential based theories present important insights into the quantum domain behavior of classically chaotic systems. The Review on page 1747 by Munmun Khatua, Debdutta Chakraborty, and Pratim Kumar Chattaraj discusses some representative examples of quantum signature of classical chaos through the study of quantum domain behavior of classical nonintegrable systems using quantum fluid dynamics, the quantum theory of motion and the quantum fluid density functional theory, and also the reactivity dynamics of various systems in free and confined environments. The solution of the relevant generalized non-linear Schrödinger equation provides the essential time-dependent density and current density and dynamical variants of different electronic structure principles become evident.
I compare the quantum and classical dynamics of a particle moving in a cosine potential while subject to a time-dependent force. I concentrate here on the behavior of an initially well-localized wave packet at times before the classically chaotic motion is fully developed. I find that the quantum and classical dynamics are indistinguishable well beyond the Ehrenfest time where the wave packet delocalizes. The quantum and classical descriptions first differ precisely when the classical probability density is folded in the vicinity of a hyperbolic fixed point. At this point, the wave function acquires a nodal structure which I show to be the result of a simple beating phenomenon between paths in the semiclassical propagator. When the interaction of the classical manifold with the hyperbolic fixed point leads to escape from the remnant separatrix, representing the onset of classical chaos, the interference associated with the tendril leads to a long-lived accumulation of quantum amplitude on top of the cosine barrier. This effect also has a semiclassical interpretation, meaning that it arises from the interference between classical paths, but one must expand to second order in Planck's constant to describe the behavior correctly. Both the nodal structure and this pinning of amplitude on the barrier are dynamic mechanisms for the quantum inhibition of mixing. I then couple the system to a bath of harmonic oscillators in order to study the effect of the environment on these mechanisms. Although an oscillator bath environment brings dissipation as well as noise to the problem, the noise effect dominates for the high temperature, weak coupling regime I study. When there is sufficient noise to render the interfering classical paths indistinguishable, I find that the quantum interference gets erased. This dephasing occurs at very early times, long before there is appreciable dissipation of energy to the environment. Consequently, one can argue that the presence of an environment, even if its effect would be negligible in a nonchaotic setting, allows for the possibility of quantum mixing.
Time-dependent orbital-free density functional theory (DFT) is an efficient method for calculating the dynamic properties of large-scale quantum systems due to the low computational cost compared to standard time-dependent DFT. We formalize this method by mapping the real system of interacting fermions onto a fictitious system of noninteracting bosons. The dynamic Pauli potential and associated kernel emerge as key ingredients of time-dependent orbital-free DFT. Using the uniform electron gas as a model system, we derive an approximate frequency-dependent Pauli kernel. Pilot calculations suggest that space nonlocality is a key feature for this kernel. Nonlocal terms arise already in the second-order expansion with respect to unitless frequency and reciprocal space variable ($\frac{\ensuremath{\omega}}{q\phantom{\rule{0.16em}{0ex}}{k}_{F}}$ and 2kFq, respectively). Given the encouraging performance of the proposed kernel, we expect it will lead to more accurate orbital-free DFT simulations of nanoscale systems out of equilibrium. Additionally, the proposed path to formulate nonadiabatic Pauli kernels presents several avenues for further improvements which can be exploited in future work to improve the results.
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.
The evolution of wave packets under the influence of a Hénon–Heiles potential has been investigated by direct numerical solution of the time-dependent Schrödinger equation. Coherent state Gaussians with a variety of mean positions and momenta were selected as initial wave functions. Three types of diagnostics were used to identify chaotic behavior, namely, phase space trajectories computed from the expected values of coordinates and momenta, the correlation function P(t)=‖〈ψ(0)‖ψ(t)〉‖2, and the uncertainty product or phase space volume V(t)=ΔxΔyΔpxΔpy. The three approaches lead to a consistent interpretation of the system’s behavior, which tends to become more chaotic as the energy expectation value of the wave packet increases. The behavior of the corresponding classical system, however, is not a reliable guide to regular or chaotic behavior in the quantum mechanical system.
We consider the quantum-to-classical transition for macroscopic systems coupled to their environments. By applying Born's Rule, we are led to a particular set of quantum trajectories, or an unravelling, that describes the state of the system from the frame of reference of the subsystem. The unravelling involves a branch dependent Schmidt decomposition of the total state vector. The state in the subsystem frame, the conditioned state, is described by a Poisson process that involves a non-linear deterministic effective Schrodinger equation interspersed with quantum jumps into orthogonal states. We then consider a system whose classical analogue is a generic chaotic system. Although the state spreads out exponentially over phase space, the state in the frame of the subsystem localizes onto a narrow wave packet that follows the classical trajectory due to Ehrenfest's Theorem. Quantum jumps occur with a rate that is the order of the effective Lyapunov exponent of the classical chaotic system and imply that the wave packet undergoes random kicks described by the classical Langevin equation of Brownian motion. The implication of the analysis is that this theory can explain in detail how classical mechanics arises from quantum mechanics by using only unitary evolution and Born's Rule applied to a subsystem.