We use a new formulation of the semiclassical coherent state propagator to derive and evaluate several different approximate representations of electron dynamics. For each representation we examine: (1) its ability to treat quantum effects and electron correlation, (2) its expected scaling with system size, and (3) the types of systems for which it can be used. We also apply two of the methods to a pair of model problems, namely the minimal basis electron dynamics in H2 and the magnetization dynamics in a cluster model of the Kagome lattice, in order to verify the feasibility of these approaches for realistic systems. Based on all these criteria, we find that the representation that takes the electron spins as the classical variables is particularly promising for the quantitative and qualitative description of large systems.
We use a new formulation of the semiclassical coherent state propagator to derive and evaluate several different approximate representations of electron dynamics. For each representation we examine: (1) its ability to treat quantum effects and electron correlation, (2) its expected scaling with system size, and (3) the types of systems for which it can be used. We also apply two of the methods to a pair of model problems, namely the minimal basis electron dynamics in H2 and the magnetization dynamics in a cluster model of the Kagome lattice, in order to verify the feasibility of these approaches for realistic systems. Based on all these criteria, we find that the representation that takes the electron spins as the classical variables is particularly promising for the quantitative and qualitative description of large systems.
By revisiting the path-integral formulation of the Hubbard model, we propose a theoretical approach based on a semiclassical approximation employing an unconventional coherent-state representation. Within this framework, a subset of the dynamical variables is treated as static, yielding a nonperturbative scheme that is applicable at finite temperature, incorporates intersite correlations, and can be naturally extended to multiorbital systems. We assess the validity of the approximation by comparing its results with exact solutions for one- and two-site systems, focusing in particular on the particle number, double occupancy, hopping amplitude, and spin correlations, and find that the present approach qualitatively reproduces the exact behavior. Quantitatively, deviations arise, which is associated with the continuum (non-discretized) character of the underlying density of states. Furthermore, we derive the exact transformation associated with the coherent-state construction, thereby providing additional insight into the representation of the Hubbard model.
Semiclassical mechanics allows for a description of quantum systems which preserves their phase information, and thus interference effects, while using only the system's classical dynamics as an input. In particular one of the strengths of a semiclassical description is to present a coherent picture which (to negligible higher-order ℏ corrections) is independent of the particular canonical coordinates used. However, this coherence relies heavily on the use of the stationary phase approximation. It turns out, however, that in some important cases, a brutal application of stationary phase approximation washes out all interference, and thus quantum, effects. In this paper, we address this issue in detail in one of its simplest instantiations, namely the evaluation of the time evolution of the expectation value of an operator. We explain why it is necessary to include contributions which are not in the neighborhood of stationary points and provide new semiclassical expressions for the evolution of the expectation values. The efficiency of our approach is based on the fact that we treat analytically all the integrals that can be performed within the stationary phase approximation, implying that the remaining integrals are simple integrals, in the sense that the integrand has no significant variations on the quantum scale (and thus they are very easy to perform numerically). This to be contrasted with other approaches such as the ones based on initial value representation, popular in chemical and molecular physics, which avoid a root search for the classical dynamics, but at the cost of performing numerically integrals whose evaluation requires a sampling on the quantum scale, and which are therefore not well designed to address the deep semiclassical regime. Along the way, we get a deeper understanding of the origin of these interference effects and an intuitive geometric picture associated with them.
ABSTRACT: The concept of open quantum system is very broad and it is related to the ability of measuring only certain degree of freedoms of a particular system. Although this idea is relatively simple, the separation between the system of interest, the degree of freedoms that are accesible experimentally, and the reservoir, the degree of freedoms that are not accesible experimentally, is not always clear. For instance, in molecular systems, electronic spectroscopy has access only to electronic degree of freedoms so that the nuclear and vibrational degree of freedom become the reservoir, this makes its description not trivial. This scenario leads to have non-trivial and structured reservoirs and to develop powerful tools to analyze them. The hallmark of non-trivial and structured reservoirs is the non-Markovian dynamics. By translating the Feynman and Vernon influence functional approach into phase-space representation, we develop two theories of semiclassical evolution of the Wigner function of the system of interest that incorporate non-Markovian dynamics and highly non-trivial quantum effects such as non-locality of quantum mechanics: (i) We translate the Caldeira-Leggett model into phase-space representation of quantum mechanics and (ii) we consider the possibility of having non-linear baths and therefore, truly quantum reservoirs. During the last forty years the study of energy loss and coherence in quantum systems has been based on the Ullersma-Caldeira-Leggett model, a model that describes the environment of quantum systems of interest as a collection of harmonic oscillators with classical evolution. We constructed this model in the Wigner-Weyl representation of quantum mechanics and discuss the classical nature of the evolution of the bath modes and the semiclassical evolution of the central system. As an application of the semiclassical Wigner propagator, the non-Markovian time evolution under the Morse potencial is analyzed. There, it is clear how decohering processes shrink the propagator to smaller regions of phase space implying that the dynamics become more local, i.e., more classical. The current level of experimentation and control of physical systems have called into question the validity of the model in, one hand, molecular systems (e.g. photosynthetic complexes immersed in solvents, chemical systems in liquid phase or gas and manipulated with intense laser pulses) and, in the other hand, solid state systems (e.g. Josephson junctions, spins in quantum dots or "spinning ice"). Given the importance of these systems in the development of new quantum technologies and in the understanding of quantum phenomena in mesoscopic systems, it has become necessary to develop new models of the environment and efficient methodologies with quantitative prediction power. However, some of them are artificial modifications of the Ullersma-Caldeira-Leggett model without solid and clean physical support. Here we formulated a general framework that allows the study of quantum correlations in quantum systems in the presence of non-harmonic thermal baths (e.g. baths formed by strongly coupled diatomic molecules). This formulation will allow a more precise and quantitative description of processes such as the transport of excitons in photosynthetic complexes, the transfer of heat in solid state devices, among others. Results clearly show the non-classical time dynamics of the bath modes. The implementation of this particular theory remains, however, as a challenge.
The thesis addresses the fundamental interplay between indistinguishability and interactions in few- and many-body quantum systems, treated in two separate approaches, both analytic in nature, using semiclassical methods. The few-body sector, considering a strictly fixed number of particles, is addressed within the framework of first quantization. By sticking to descriptions as (micro-)canonical ensembles the approach overcomes the inappropriate use of virial expansions. It is based on cluster expansions where quantum statistics are treated exactly and interparticle forces are described non-perturbatively. After a full formal development the cluster expansions are supplemented with short-time dynamical information that is equated with the description of smooth spectral properties or equivalently temperatures above strong quantum degeneracy, which, in the single-particle context, is the essential ingredient to what is known as semiclassical Weyl expansions. This reduction allows for the fully analytical description of universal features of large classes of systems by either truncating to a specific class of allowed collision processes, i.e., two-body collisions, or by extracting higher-order interaction kernels from related integrable models. The consistent combination with scaling considerations, minimal ground-state information and strong-coupling expansions leads to a toolbox providing most of the thermodynamic and spectral properties of one-dimensional systems with short-range interactions, all in terms of the lowest-order interaction kernels. The analytical results are in excellent qualitative and quantitative agreement with extensive numerical simulations for both integrable and non-integrable models of experimental relevance in cold atom physics. The many-body sector is in contrast treated in the second quantized formulation of quantum mechanics making use of the well-known collection of semiclassical methods that are subsumed under the name periodic orbit theory. As these methods apply in a highly system specific manner, the attractive Bose gas on a ring is chosen as exemplary model to show a case where the semiclassical quantization of mean-field dynamics, here considered as the classical analogue, can be used to obtain analytical non-trivial information on correlation-related many-body effects, especially related to quantum critical behavior in this model. After a simplification by truncating to the lowest single-particle momentum modes the consistent application of Einstein-Brillouin-Keller quantization yields a description valid for large numbers of bosons. Besides analytically reproducing numerical spectra to high accuracy, the approach enables one to extract asymptotic scaling laws for level spacings around quantum criticality, representing properties. These (finite) energy differences are intrinsically tied to inter-particle correlations and therefore elude a more conventional description by means of a mean-field theory extended with Bogoliubov quasi particles. An application to the scrambling time of the system, related to a pseudo quantum butterfly effect that stems from a local instability, underlines the importance of the method in the otherwise inaccessible regime of extreme particle numbers.
We present a formalism for simulating quantum dynamics of lattice spin-1 systems by first introducing local hidden variables and then doing semiclassical (truncated Wigner) approximation in the extended phase space. In this way, we exactly take into account the local on-site Hamiltonian and approximately treat spin-spin interactions. In particular, we represent each spin with eight classical SU(3) variables. Three of them represent the usual spin components and five others are hidden variables representing local spin-spin correlations. We compare our formalism with exact quantum dynamics of fully connected spin systems and find very good agreement. As an application, we discuss quench dynamics of a Bose-Hubbard model near the superfluid-insulator transition for a 3D lattice system consisting of 1000 sites.
The study of quantum dynamics is an increasingly important aspect of atomic, molecular and optical physics, as well as condensed-matter physics and other disciplines. It is essential in order to understand non-equilibrium phenomena which do not fit within the framework of equilibrium thermodynamics, such as many-body localization, dynamical quantum phase transitions, and non-equilibrium steady states in driven-dissipative systems. However, the exact calculation of dynamical observables is extremely difficult in general for several reasons, which makes it challenging for theoretical predictions and analyses to keep pace with rapidly advancing experiments. In this thesis I use and develop several computational methods to investigate the dynamics of quantum many-body systems, with the two goals of better understanding the evolution of local observables and correlation functions in spin and Fermion systems as well as creating and testing more effective numerical methods for solving quantum dynamics problems. I explore quantum dynamics by using Hamiltonian parameter quenches in several commonly-used models in AMO physics and elsewhere: the Fermi-Hubbard model, the XXZ model, and the transverse-Ising model. The first represents a system of short-range interacting Fermions, while the latter two represent spin systems with different spin-spin couplings and magnetic field terms. All of these models can be realized in current experiments. First, I derive an exact solution for an extreme interaction quench in the Fermi-Hubbard model, from a strongly-interacting initial state to a noninteracting final Hamiltonian. From this result I show that there are nontrivial transient connected correlations, despite the fact that the system has very high temperature and a noninteracting Hamiltonian. Those features would suppress such correlations in equilibrium, but the dynamical correlations are still significant. Then, I develop and examine two numerical methods for solving dynamics of the spin expectation values and correlation functions in the transverse-Ising and XXZ models. Both methods rely on approximating a thermodynamically large system with a much smaller and more computationally tractable cluster of lattice sites, or a series of clusters. The first method is a dynamical numerical linked cluster expansion (NLCE). NLCEs have already been used successfully on systems in thermodynamic equilibrium, and I extended the technique to directly compute the dynamics of an observable after a quantum quench. I review the general NLCE method, describe my dynamical variant of it, and compute the quench dynamics of spin and correlation observables in the transverse-Ising and XXZ models. The second method, which I term the adaptive-boundary cluster method, relies on recently refined bounds on information propagation in quantum systems to choose a cluster of lattice sites that minimizes the finite size error bound of a dynamical computation. I briefly review these bounds, and describe a new algorithm which uses them to construct a cluster whose boundary is chosen according to a related error estimate. Such an adaptive-boundary cluster has the property that there exists a computable upper bound on the finite size error of observables measured at the cluster center, and this error bound is nearly minimal when compared to that of other clusters of the same size. I then compute the quench dynamics of spin and correlation observables in the transverse-Ising model using the adaptive boundary clusters. I apply this method to both uniform and strongly disordered systems. To evaluate the effectiveness of both dynamical NLCE and adaptive-boundary clusters, I compare the results obtained using them to results from a standard and general purpose numerical method: exact solvers applied a rectangular cluster with periodic boundary conditions. Both of the new methods usually converge faster and are more accurate than the standard method for comparable cluster sizes. This thesis illustrates that choosing numerical methods which take advantage of the geometric and entanglement structure of the initial state and Hamiltonian can substantially enhance our ability to study quantum dynamics, by reducing the computational cost of numerically exact solutions. I conclude with a discussion of various avenues for future research to build on this work.