Scattering theory provides a convenient framework for the solution of a variety of problems. In this thesis we focus on the combination of boundary conditions and scattering potentials and the combination of non-overlapping scattering potentials within the context of scattering theory. Using a scattering t-matrix approach, we derive a useful relationship between the scattering t-matrix of the scattering potential and the Green function of the boundary, and the t-matrix of the combined system, effectively renormalizing the scattering t-matrix to account for the boundaries. In the case of the combination of scattering potentials, the combination of t-matrix operators is achieved via multiple scattering theory. We also derive methods, primarily for numerical use, for finding the Green function of arbitrarily shaped boundaries of various sorts. These methods can be applied to both open and closed systems. In this thesis, we consider single and multiple scatterers in two dimensional strips ...
Scattering theory provides a convenient framework for the solution of a variety of problems. In this thesis we focus on the combination of boundary conditions and scattering potentials and the combination of non-overlapping scattering potentials within the context of scattering theory. Using a scattering t-matrix approach, we derive a useful relationship between the scattering t-matrix of the scattering potential and the Green function of the boundary, and the t-matrix of the combined system, effectively renormalizing the scattering t-matrix to account for the boundaries. In the case of the combination of scattering potentials, the combination of t-matrix operators is achieved via multiple scattering theory. We also derive methods, primarily for numerical use, for finding the Green function of arbitrarily shaped boundaries of various sorts. These methods can be applied to both open and closed systems. In this thesis, we consider single and multiple scatterers in two dimensional strips ...
The aim of this thesis is to present a reasonable account of some of the applications that functional analysis, or more specifically operator theory, has in the theory of quantum scattering. We begin by introducing the physical scattering experiment as well as establishing the standard framework for discussing quantum theory, that of a Hilbert space. This leads to a discussion of the properties of operators acting in a Hilbert space and the role played by unbounded selfadjoint operators in quantum physics. We also spend some time discussing the position, momentum and energy operators which are of most relevance here. This in turn leads logically to the problem of formulating the scattering problem mathematically using these operators. The stationary equations of scattering theory are also rigorously derived and their suitability for two-body scattering problems is proven. We show that this analysis does not extend to three-body scattering problems, and introduce the Faddeev formulation for three-body systems to supplement the theory. This thesis concludes with a brief overview of how our scattering equations can be modified to take into account effects such as particle spin and identical particles, before discussing an example of a three-body scattering problem (incorporating these features) and deriving a mathematically satisfactory set of equations which are amenable to numerical solution.
We give a pedagogical introduction to time-independent scattering theory in one dimension focusing on the basic properties and recent applications of transfer matrices. In particular, we begin surveying some basic notions of potential scattering such as transfer matrix and its analyticity, multi-delta-function and locally periodic potentials, Jost solutions, spectral singularities and their time-reversal, and unidirectional reflectionlessness and invisibility. We then offer a simple derivation of the Lippmann-Schwinger equation and Born series, and discuss the Born approximation. Next, we outline a recently developed dynamical formulation of time-independent scattering theory in one dimension. This formulation relates the transfer matrix and therefore the solution of the scattering problem for a given potential to the solution of the time-dependent Schr\"odinger equation for an effective non-unitary two-level quantum system. We provide a self-contained treatment of this formulation and some of its most important applications. Specifically, we use it to devise a powerful alternative to the Born series and Born approximation, derive dynamical equations for the reflection and transmission amplitudes, discuss their application in constructing exact tunable unidirectionally invisible potentials, and use them to provide an exact solution for single-mode inverse scattering problems. The latter, which has important applications in designing optical devices with a variety of functionalities, amounts to providing an explicit construction for a finite-range complex potential whose reflection and transmission amplitudes take arbitrary prescribed values at any given wavenumber.
We give a pedagogical introduction to time-independent scattering theory in one dimension focusing on the basic properties and recent applications of transfer matrices. In particular, we begin surveying some basic notions of potential scattering such as transfer matrix and its analyticity, multidelta-function and locally periodic potentials, Jost solutions, spectral singularities and their time-reversal, and unidirectional reflectionlessness and invisibility. We then offer a simple derivation of the Lippmann-Schwinger equation and the Born series, and discuss the Born approximation. Next, we outline a recently developed dynamical formulation of time-independent scattering theory in one dimension. This formulation relates the transfer matrix and therefore the solution of the scattering problem for a given potential to the solution of the time-dependent Schrodinger equation for an effective nonunitary two-level quantum system. We provide a self-contained treatment of this formulation and some of its most important applications. Specifically, we use it to devise a powerful alternative to the Born series and Born approximation, derive dynamical equations for the reflection and transmission amplitudes, discuss their application in constructing exact tunable unidirectionally invisible potentials, and use them to provide an exact solution for single-mode inverse scattering problems. The latter, which has important applications in designing optical devices with a variety of functionalities, amounts to providing an explicit construction for a finite-range complex potential whose reflection and transmission amplitudes take arbitrary prescribed values at any given wavenumber.
Recently, general point interactions in one dimension has been used to model a large number of different phenomena in quantum mechanics. Such potentials, however, require some sort of regularization to lead to meaningful results. The usual ways to do so rely on technicalities that may hide important physical aspects of the problem. In this work we present a method to calculate the exact Green functions for general point interactions in one dimension. Our approach differs from previous ones because it is based only on physical quantities, namely, the scattering coefficients R and T to construct G. Renormalization or particular mathematical prescriptions are not invoked. The simple formulation of the method makes it easy to extend to more general contexts, such as for lattices of N general point interactions, on a line, on a half-line, under periodic boundary conditions, and confined in a box.
The quantum theory of many-particle systems is deeply connected to the mathematical formalism and techniques of quantum field theory, which are crucial in order describe the emergent phenomena that arise in condensed matter physics. The main goal of this thesis is to provide a unified description of quantum field theory methods in the context of many-particle physics in order to extend and develop these techniques to better understand the different quantum properties of matter. This both furthers the conceptual understanding of quantum many-body correlation and also allows for the development of novel theoretical techniques that combine the different formalisms employed in condensed matter theory, quantum chemistry and nuclear physics. To achieve this aim, the thesis is composed of two parts. Part I deals with many-body fermion-fermion interactions and is physically motivated by the non-relativistic electronic structure problem. Here, we introduce the Keldysh contour formulation of quantum field theory to provide a unified presentation of quantum systems both in and out-ofequilibrium. Then, we extend the conventional quantum theory of many-particle systems, based on hermitian quantum mechanics, to describe systems governed by non-hermitan Hamiltonians. This allows us to present a natural unification of two major pillars in the ab initio quantum theory of many-particle systems: coupled-cluster theory and the Green’s function formalism. This unification is further demonstrated through the emergence of the coupled-cluster amplitude equations from the Green’s function formalism. In particular, this analysis has direct bearing on the development of novel theoretical approaches to the electronic structure and nuclear many-body problems. Our findings are also relevant to the study of general non-hermitian as well as open quantum systems. Part II focuses on the quantum field theory of electron-nuclear interactions in infinite solids. Here, we use the Keldysh contour representation presented in Part I to understand excited state dynamics that include electron-electron and electron-lattice interactions in materials. We also derive the analytic continuation of the Green’s function for systems that have continuous eigenspectra. This analysis demonstrates the relationship between the Green’s function formalism and scattering theory, making the role of the continuum and causality conditions explicitly clear in the context of the pole condition of the Dyson equation. Using the analytic continuation of the propagator, we provide an in-depth analysis of electron-phonon and exciton-phonon scattering channels, with a particular focus on phonon-driven exciton dissociation scattering. Our theoretical analysis then firmly demonstrates the connection between the extension of the Bethe-Salpeter equation approach to include electron-phonon interactions and effective field theories based on composite exciton-phonon coupling. We subsequently combine the techniques presented in Part I, based on the Dyson supermatrix formulation, with the analysis presented in Part II to calculate, from first principles, the effects of including electron-phonon interactions on the excited states of heterogeneous semiconductors. Finally, we provide a summary of the fundamental contributions presented in this thesis and the potential further research directions to be pursued.
This dissertation concerns the quantum many-body problem, which is the problem of predicting the properties of systems of several quantum particles from the first principles of quantum mechanics. Included under this umbrella are various problems of fundamental importance in quantum chemistry, condensed matter physics, and materials science. Of particular interest is the electronic structure problem, the problem of determining the state of the electrons in a system with fixed atomic nuclei. Since direct numerical solution of the many-body Schrödinger equation is intractable even for systems of moderate size, a diverse array of approximate methods has been developed. The broad goals of this dissertation are to improve the mathematical understanding of certain widely-used approximations, as well as to propose new methods. Roughly speaking, we consider three (overlapping) categories of methods: Green's function methods, embedding methods, and variational methods.One can understand Green's function methods in terms of many-body perturbation theory, which computes series expansions of physical quantities about a non-interacting reference system. These expansions can be expressed graphically in terms of Feynman diagrams, which can in turn be reorganized, in some cases, into an expansion in terms of so-called bold diagrams. Green's function methods can be specified by choosing a subset of bold diagrams to approximate the sum. At the same time, such methods can be understood in terms of an object known as the Luttinger-Ward (LW) functional, which admits a representation in terms of the bold diagrams. Many aspects of these constructions are purely formal, and indeed the existence of the fermionic LW functional as a single-valued functional has recently been called into question. To contribute to the understanding of these issues, we provide rigorous proofs of the combinatorial construction and analytic interpretation of the bold diagrams in the simplified setting of a classical field theory. In this setting we also provide a rigorous non-perturbative construction of the LW functional via convex duality and prove several key properties, including continuity up to the boundary of its domain and asymptotics in the limit of large interaction.Quantum embedding methods, meanwhile, view a large system as being composed of smaller fragments that are treated with high accuracy and embedded in the larger system in a mutually consistent way. Inspired by a connection between the boundary analysis of the LW functional and embedding, we perform similar analysis for the 1-RDM theory for fermionic systems, which is also developed via convex duality, illustrating a relation to fermionic embedding methods such as the density matrix embedding theory (DMET).Another embedding method of note is the dynamical mean-field theory (DMFT), which is at the same time a Green's function method that can be understood in terms of the LW functional. DMFT relies on the solution of impurity problems, which specify the embedding of an interacting system into a non-interacting bath. Underlying DMFT is a result about the sparsity pattern of the self-energy matrix for impurity problems, which to our knowledge has not been proved in the literature. We provide a rigorous proof of this result in various classical and quantum settings. We go on to investigate the fermionic DMFT in depth, identifying the key mathematical structures that appear in the algorithmic loop for solving it and using these to prove the well-posedness of this loop, in a certain sense.Finally, we introduce a suite of new approaches to the quantum many-body problem that provide variational lower bounds to the ground-state energy. These methods, which combine the themes of convexity and embedding, are based on novel convex relaxations of the variational principles for the ground-state energies of many-body systems. To begin, we recover a second-quantized version of the formalism of strictly correlated electrons (SCE), which yields an exact expression for the exchange-correlation functional in Kohn-Sham density functional theory in the limit of infinite Coulomb repulsion in terms of the solution of a multi-marginal optimal transport problem. We introduce a semidefinite relaxation method for approximately solving this problem and obtaining a lower bound for the ground-state energy. The ideas underlying this relaxation are generalized considerably, outside the context of SCE, to yield much tighter lower bounds, which we validate numerically for both quantum spin systems and fermionic systems. We also describe how these relaxation methods can be interpreted as embedding methods via convex duality.