Quantum Propagator Research Articles

A novel derivation of quantum propagator useful for time-dependent trapping and control

A novel derivation of quantum propagator of a system described by a general quadratic Lagrangian is presented in the framework of Heisenberg equations of motion. The general corresponding density matrix is obtained for a derived quantum harmonic oscillator and a particle confined in a one dimensional Paul trap. Total mean energy, work and absorbed heat, Wigner function and excitation probabilities are found explicitly. The method presented here is based on the Heisenberg representation of position and momentum operators and can be generalized to a system consisting of a set of linearly interacting harmonic oscillators straightforwardly.

Tangent space formulation of the Multi-Configuration Time-Dependent Hartree equations of motion: The projector–splitting algorithm revisited

The derivation of the time-dependent variational equations of the Multi-Configuration Time-Dependent Hartree (MCTDH) method for high-dimensional quantum propagation is revisited from the perspective of tangent space projection methods. In this context, we focus on a recently introduced algorithm [C. Lubich, Appl. Math. Res. eXpress 2015, 311 (2015), B. Kloss et al., J. Chem. Phys. 146, 174107 (2017)] for the integration of the MCTDH equations, which relies on a suitable splitting of the tangent space projection. The new integrator circumvents the direct inversion of reduced density matrices that appears in the standard method, by employing an auxiliary set of non-orthogonal single-particle functions. Here, we formulate the new algorithm and the underlying alternative form of the MCTDH equations in conventional chemical physics notation, in a complementary fashion to the tensor formalism used in the original work. Further, key features of the integration scheme are highlighted.

The Quantum Key Distribution, Attenuation and Propagation over Ocean Surface for Various Naval Applications

The Quantum Key Distribution, Attenuation and Propagation over Ocean Surface for Various Naval Applications

Derivation of quantum propagator for coupled harmonic oscillator with uniform electric field in a single harmonic oscillator environment using white noise functional approach

The use of white noise analysis is utilized in this study. We consider an open quantum system of coupled harmonic oscillator with uniform two dimensional electric field in a single harmonic oscillator environment. We obtain the quantum propagator for the said system by considering the Feynman path integral as a white noise functional. In addition, the resulting quantum propagator was consistent with the previous literature and also, this study gives more general form due to the inclusion of the electric field.

The stepwise path integral of the relativistic point particle

In this paper we present a stepwise construction of the path integral over relativistic orbits in Euclidean spacetime. It is shown that the apparent problems of this path integral, like the breakdown of the naive Chapman–Kolmogorov relation, can be solved by a careful analysis of the overcounting associated with local and global symmetries. Based on this, the direct calculation of the quantum propagator of the relativistic point particle in the path integral formulation results from a simple and purely geometric construction.

Quantum Dynamics of Skyrmions in Chiral Magnets

We study the quantum propagation of a Skyrmion in chiral magnetic insulators by generalizing the micromagnetic equations of motion to a finite-temperature path integral formalism, using field theoretic tools. Promoting the center of the Skyrmion to a dynamic quantity, the fluctuations around the Skyrmionic configuration give rise to a time-dependent damping of the Skyrmion motion. From the frequency dependence of the damping kernel, we are able to identify the Skyrmion mass, thus providing a microscopic description of the kinematic properties of Skyrmions. When defects are present or a magnetic trap is applied, the Skyrmion mass acquires a finite value proportional to the effective spin, even at vanishingly small temperature. We demonstrate that a Skyrmion in a confined geometry provided by a magnetic trap behaves as a massive particle owing to its quasi-one-dimensional confinement. An additional quantum mass term is predicted, independent of the effective spin, with an explicit temperature dependence which remains finite even at zero temperature.

Model Order Reduction Algorithm for Estimating the Absorption Spectrum.

The ab initio description of the spectral interior of the absorption spectrum poses both a theoretical and computational challenge for modern electronic structure theory. Due to the often spectrally dense character of this domain in the quantum propagator's eigenspectrum for medium-to-large sized systems, traditional approaches based on the partial diagonalization of the propagator often encounter oscillatory and stagnating convergence. Electronic structure methods which solve the molecular response problem through the solution of spectrally shifted linear systems, such as the complex polarization propagator, offer an alternative approach which is agnostic to the underlying spectral density or domain location. This generality comes at a seemingly high computational cost associated with solving a large linear system for each spectral shift in some discretization of the spectral domain of interest. In this work, we present a novel, adaptive solution to this high computational overhead based on model order reduction techniques via interpolation. Model order reduction reduces the computational complexity of mathematical models and is ubiquitous in the simulation of dynamical systems and control theory. The efficiency and effectiveness of the proposed algorithm in the ab initio prediction of X-ray absorption spectra is demonstrated using a test set of challenging water clusters which are spectrally dense in the neighborhood of the oxygen K-edge. On the basis of a single, user defined tolerance we automatically determine the order of the reduced models and approximate the absorption spectrum up to the given tolerance. We also illustrate that, for the systems studied, the automatically determined model order increases logarithmically with the problem dimension, compared to a linear increase of the number of eigenvalues within the energy window. Furthermore, we observed that the computational cost of the proposed algorithm only scales quadratically with respect to the problem dimension.

Effects of geometry and doping level on dispersion and spectrum in GaAs/AlGaAs quantum well waveguide for the near-IR region

In this work, we study numerically the optical nonlinear pulse propagation in a multiple quantum well waveguide made of [Formula: see text]. We show that this type of structure can have great potential as a supercontinuum (SC) source which could be integrated to a photonic circuit, due to its small size. We show that manipulating the geometry and the Al mole fraction [Formula: see text] of the structure, the dispersion and nonlinear coefficient parameters can be controlled.

Semiclassical Asymptotics of the Aharonov‐Bohm Interference Process

AbstractWe systematically derive the semiclassical limit of a charged particle's motion in the presence of an infinitely long and infinitesimally thin solenoid carrying magnetic flux. Our limit establishes the connection of the particle's quantum mechanical canonical angular momentum to the latter's classical counterpart. A picture of Aharonov‐Bohm interference of two half‐waves acquiring Dirac's magnetic phase when passing on either side of the solenoid naturally emerges from the quantum propagator. The resulting interference pattern is fully determined by the ratio of the angular part of Hamilton's principal function to Planck's constant, and the wave interference smoothes out discontinuities in the semiclassical propagator which is recovered in the limit when the above ratio diverges. We discuss the relation of our results to the whirling‐wave representation of the exact propagator, and to previous approaches on the system's asymptotics.

Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets.

Methods for solving the time-dependent Schrödinger equation via basis set expansion of the wave function can generally be categorized as having either static (time-independent) or dynamic (time-dependent) basis functions. We have recently introduced an alternative simulation approach which represents a middle road between these two extremes, employing dynamic (classical-like) trajectories to create a static basis set of Gaussian wavepackets in regions of phase-space relevant to future propagation of the wave function [J. Chem. Theory Comput., 11, 8 (2015)]. Here, we propose and test a modification of our methodology which aims to reduce the size of basis sets generated in our original scheme. In particular, we employ short-time classical trajectories to continuously generate new basis functions for short-time quantum propagation of the wave function; to avoid the continued growth of the basis set describing the time-dependent wave function, we employ Matching Pursuit to periodically minimize the number of basis functions required to accurately describe the wave function. Overall, this approach generates a basis set which is adapted to evolution of the wave function while also being as small as possible. In applications to challenging benchmark problems, namely a 4-dimensional model of photoexcited pyrazine and three different double-well tunnelling problems, we find that our new scheme enables accurate wave function propagation with basis sets which are around an order-of-magnitude smaller than our original trajectory-guided basis set methodology, highlighting the benefits of adaptive strategies for wave function propagation.

Quantum propagation across cosmological singularities

The initial singularity is the most troubling feature of the standard cosmology, which quantum effects are hoped to resolve. In this paper, we study quantum cosmology with conformal (Weyl) invariant matter. We show it is natural to extend the scale factor to negative values, allowing a large, collapsing Universe to evolve across a quantum "bounce" into an expanding Universe like ours. We compute the Feynman propagator for Friedmann-Robertson-Walker backgrounds exactly, identifying curious pathologies in the case of curved (open or closed) universes. We then include anisotropies, fixing the operator ordering of the quantum Hamiltonian by imposing covariance under field redefinitions and again finding exact solutions. We show how complex classical solutions allow one to circumvent the singularity while maintaining the validity of the semiclassical approximation. The simplest isotropic universes sit on a critical boundary, beyond which there is qualitatively different behavior, with potential for instability. Additional scalars improve the theory's stability. Finally, we study the semiclassical propagation of inhomogeneous perturbations about the flat, isotropic case, at linear and nonlinear order, showing that, at least at this level, there is no particle production across the bounce. These results form the basis for a promising new approach to quantum cosmology and the resolution of the big bang singularity.

Guest Editorial – Special Issue on Quantum Circuits

Guest Editorial – Special Issue on Quantum Circuits

Bounds on the speedup in quantum signaling

Given a discrete reversible dynamics, we can define a quantum dynamics, which acts on basis states like the classical one, but also allows for superpositions of them. It is a curious fact that in the quantum version, local changes in the initial state, after a single dynamical step, can sometimes can be detected much farther away than classically. Here we show that this effect is no use for generating faster signals. In a run of many steps the quantum propagation neighborhood can only increase by a constant fringe, so there is no asymptotic increase in speed.

Irregular time-dependent perturbations of quantum Hamiltonians

Our main goal in this paper is to prove existence (and uniqueness) of the quantum propagator for time-dependent quantum Hamiltonians \widehat H(t) when this Hamiltonian is perturbed with a quadratic white noise \dot{\beta}\widehat K . \beta is a continuous function in time t , \dot \beta its time derivative and K is a quadratic Hamiltonian. \widehat K is the Weyl quantization of K . For time-dependent quadratic Hamiltonians H(t) we recover, under less restrictive assumptions, the results obtained in [3, 9, 10]. In our approach we use an exact Herman–Kluk formula [20] to deduce a Strichartz estimate for the propagator of \widehat H(t) +\dot \beta K . This is applied to obtain local and global well posedness for solutions for non-linear Schrödinger equations with an irregular time-dependent linear part.

Elementary derivation of the quantum propagator for the harmonic oscillator

Operator algebra techniques are employed to derive the quantum evolution operator for the harmonic oscillator. The derivation begins with the construction of the annihilation and creation operators and the determination of the wave function for the coherent state as well as its time-dependent evolution, and ends with the transformation of the propagator in a mixed position-coherent-state representation to the desired one in configuration space. Throughout the entire procedure, besides elementary operator manipulations, it is only necessary to solve linear differential equations and to calculate Gaussian integrals.

Semiclassical treatment of quantum propagation with nonlinear classical dynamics: A third-order thawed Gaussian approximation.

The time-dependent WKB approximation for a coherent state is expanded to third order around a guiding real trajectory, allowing for the novel treatment of nonlinearity in its semiclassical dynamics, which is generally present in all physical systems far from the classical regime. The result is a closed-form solution consisting of a linear combination of Airy functions and their derivatives multiplied by an exponential. The expression's ability to capture nonlinearity is demonstrated by examining the autocorrelation of initial coherent states in anharmonic systems with few to many contributing periodic orbits. Its accuracy is compared to the quadratic expansion and found to be superior in regimes of ℏ where the curvature begins to be significant, as expected. Moreover, the expression is shown to be a real-trajectory uniformization over two coalescing saddle points that are emblematic of significant curvature. This extends real-trajectory time-dependent wave-packet semiclassical methods to highly anharmonic systems for the first time and establishes their regime of validity.

Two-body quantum propagation in arbitrary potentials

We have implemented a unitary, numerically exact, Fourier split step method, based on a proper Suzuki-Trotter factorization of the quantum evolution operator, to propagate a two-body complex in arbitrary external potential landscapes taking into account exactly the internal structure. We have simulated spatially indirect Wannier-Mott excitons - optically excited electron-hole pairs with the two charges confined to different layers of a semiconductor heterostructure with prototypical 1D and 2D potentials emphasizing the effects of the internal dynamics and the insufficiency of mean-field methods in this context.

Semiclassical two-step model for strong-field ionization

We present a semiclassical two-step model for strong-field ionization that accounts for path interferences of tunnel-ionized electrons in the ionic potential beyond perturbation theory. Within the framework of a classical trajectory Monte-Carlo representation of the phase-space dynamics, the model employs the semiclassical approximation to the phase of the full quantum propagator in the exit channel. By comparison with the exact numerical solution of the time-dependent Schr\"odinger equation for strong-field ionization of hydrogen, we show that for suitable choices of the momentum distribution after the first tunneling step, the model yields good quantitative agreement with the full quantum simulation. The two-dimensional photoelectron momentum distributions, the energy spectra, and the angular distributions are found to be in good agreement with the corresponding quantum results. Specifically, the model quantitatively reproduces the fan-like interference patterns in the low-energy part of the two-dimensional momentum distributions as well as the modulations in the photoelectron angular distributions.

Quantum propagation of electronic excitations in macromolecules: A computationally efficient multiscale approach

We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the underlying microscopic Hamiltonian are obtained from \emph{ab-initio} electronic structure calculations, ensuring chemical detail. In the short-time regime, the theory is solvable using a diagrammatic perturbation theory, enabling analytic insight. To compute the time evolution of the density matrix at intermediate times, typically $\lesssim$~ps, we develop a Monte Carlo algorithm free from any sign or phase problem, hence computationally efficient. Finally, the dynamics in the long-time and large-distance limit can be studied combining the microscopic calculations with renormalization group techniques to define a rigorous low-resolution effective theory. We benchmark our Monte Carlo algorithm against the results obtained in perturbation theory and using a semi-classical non-perturbative scheme. Then we apply it to compute the intra-chain charge mobility in a realistic conjugate polymer.

Tunneling Ionization Time Resolved by Backpropagation.

We determine the ionization time in tunneling ionization by an elliptically polarized light pulse relative to its maximum. This is achieved by a full quantum propagation of the electron wave function forward in time, followed by a classical backpropagation to identify tunneling parameters, in particular, the fraction of electrons that has tunneled out. We find that the ionization time is close to zero for single active electrons in helium and in hydrogen if the fraction of tunneled electrons is large. We expect our analysis to be essential to quantify ionization times for correlated electron motion.