This thesis is a collection of theoretical investigations into different aspects of the broad subject of quantum many-body theory. The results are grouped into three main parts, which in turn are divided into separate self-contained sections. Some of the work is presented in the form of published papers and papers that have been submitted for publication. The first section of Part A introduces some of the concepts involved in many-body problems, by developing methods to evaluate expectation values of the form . In the rest of Part A I consider collective excitations of finite quantum systems. The calculations are confined to nuclei because the results can then be compared with the extensive investigations that have been made into collective nuclear modes. In Section AII, wavefunctions are proposed for rotational excitations of even-even nuclei. Both isoscalar and isovector nuclear modes are discussed. In particular, the l2,m> isoscalar states are investigated for both spherical and deformed even-even nuclei, and the simplest isovector wavefunction is shown to give a good description of the giant dipole resonance. In section AIII wavefunctions are proposed for compressional vibrational states of spherical nuclei. Section AIV discusses sum rules for nuclear transitions of a given electric multipolarity. It is found that the 2+ and 1- states investigated in section AII and all but one of the vibrational states discussed in AIII each exhaust a large part of the appropriate sum rule. In Part B I consider the problem of how to describe flow in quantum fluids. In particular, we want to be able to identify the physical motion represented by any given many-body wavefunction. Section BI derives a guantum mechanical velocity field for a many-body system, paying special attention to the need for a quantum continuity equation. It is found that when the wavefunction has the usual time dependence e-iwt , that the quantum velocity formula averages over all oscillatory motion, so that much of the physical nature of the flow field is lost. In section BII a particular wavefunction is proposed to represent the quantum excitation corresponding to any given potential flow field. The results obtained by considering specific examples are very encouraging. In Part C I investigate the properties of surfaces. Section CI presents a theoretical description of the tension, energy and thickness of a classical liquid-vapour interface. In section CII the classical results are extended to describe the surface of a quantum system, namely superfluid helium four. Problems occur for the quantum system if the correlations arising from the zero-point-motion of the phonon modes are included in the ground state wavefunction. Finally, in section CIII discuss generalized virial theorems that give the change in the free energy of a system undergoing an infinitesimal deformation. For example, a particular deformation gives the expression used in CII, for the surface tension of a plane quantum surface.
This thesis is a collection of theoretical investigations into different aspects of the broad subject of quantum many-body theory. The results are grouped into three main parts, which in turn are divided into separate self-contained sections. Some of the work is presented in the form of published papers and papers that have been submitted for publication. The first section of Part A introduces some of the concepts involved in many-body problems, by developing methods to evaluate expectation values of the form . In the rest of Part A I consider collective excitations of finite quantum systems. The calculations are confined to nuclei because the results can then be compared with the extensive investigations that have been made into collective nuclear modes. In Section AII, wavefunctions are proposed for rotational excitations of even-even nuclei. Both isoscalar and isovector nuclear modes are discussed. In particular, the l2,m> isoscalar states are investigated for both spherical and deformed even-even nuclei, and the simplest isovector wavefunction is shown to give a good description of the giant dipole resonance. In section AIII wavefunctions are proposed for compressional vibrational states of spherical nuclei. Section AIV discusses sum rules for nuclear transitions of a given electric multipolarity. It is found that the 2+ and 1- states investigated in section AII and all but one of the vibrational states discussed in AIII each exhaust a large part of the appropriate sum rule. In Part B I consider the problem of how to describe flow in quantum fluids. In particular, we want to be able to identify the physical motion represented by any given many-body wavefunction. Section BI derives a guantum mechanical velocity field for a many-body system, paying special attention to the need for a quantum continuity equation. It is found that when the wavefunction has the usual time dependence e-iwt , that the quantum velocity formula averages over all oscillatory motion, so that much of the physical nature of the flow field is lost. In section BII a particular wavefunction is proposed to represent the quantum excitation corresponding to any given potential flow field. The results obtained by considering specific examples are very encouraging. In Part C I investigate the properties of surfaces. Section CI presents a theoretical description of the tension, energy and thickness of a classical liquid-vapour interface. In section CII the classical results are extended to describe the surface of a quantum system, namely superfluid helium four. Problems occur for the quantum system if the correlations arising from the zero-point-motion of the phonon modes are included in the ground state wavefunction. Finally, in section CIII discuss generalized virial theorems that give the change in the free energy of a system undergoing an infinitesimal deformation. For example, a particular deformation gives the expression used in CII, for the surface tension of a plane quantum surface.
This thesis is a collection of theoretical investigations into different aspects of the broad subject of quantum many-body theory. The results are grouped into three main parts, which in turn are divided into separate self-contained sections. Some of the work is presented in the form of published papers and papers that have been submitted for publication. The first section of Part A introduces some of the concepts involved in many-body problems, by developing methods to evaluate expectation values of the form . In the rest of Part A I consider collective excitations of finite quantum systems. The calculations are confined to nuclei because the results can then be compared with the extensive investigations that have been made into collective nuclear modes. In Section AII, wavefunctions are proposed for rotational excitations of even-even nuclei. Both isoscalar and isovector nuclear modes are discussed. In particular, the l2,m> isoscalar states are investigated for both spherical and deformed even-even nuclei, and the simplest isovector wavefunction is shown to give a good description of the giant dipole resonance. In section AIII wavefunctions are proposed for compressional vibrational states of spherical nuclei. Section AIV discusses sum rules for nuclear transitions of a given electric multipolarity. It is found that the 2+ and 1- states investigated in section AII and all but one of the vibrational states discussed in AIII each exhaust a large part of the appropriate sum rule. In Part B I consider the problem of how to describe flow in quantum fluids. In particular, we want to be able to identify the physical motion represented by any given many-body wavefunction. Section BI derives a guantum mechanical velocity field for a many-body system, paying special attention to the need for a quantum continuity equation. It is found that when the wavefunction has the usual time dependence e-iwt , that the quantum velocity formula averages over all oscillatory motion, so that much of the physical nature of the flow field is lost. In section BII a particular wavefunction is proposed to represent the quantum excitation corresponding to any given potential flow field. The results obtained by considering specific examples are very encouraging. In Part C I investigate the properties of surfaces. Section CI presents a theoretical description of the tension, energy and thickness of a classical liquid-vapour interface. In section CII the classical results are extended to describe the surface of a quantum system, namely superfluid helium four. Problems occur for the quantum system if the correlations arising from the zero-point-motion of the phonon modes are included in the ground state wavefunction. Finally, in section CIII discuss generalized virial theorems that give the change in the free energy of a system undergoing an infinitesimal deformation. For example, a particular deformation gives the expression used in CII, for the surface tension of a plane quantum surface.
This thesis is a collection of theoretical investigations into different aspects of the broad subject of quantum many-body theory. The results are grouped into three main parts, which in turn are divided into separate self-contained sections. Some of the work is presented in the form of published papers and papers that have been submitted for publication. The first section of Part A introduces some of the concepts involved in many-body problems, by developing methods to evaluate expectation values of the form . In the rest of Part A I consider collective excitations of finite quantum systems. The calculations are confined to nuclei because the results can then be compared with the extensive investigations that have been made into collective nuclear modes. In Section AII, wavefunctions are proposed for rotational excitations of even-even nuclei. Both isoscalar and isovector nuclear modes are discussed. In particular, the l2,m> isoscalar states are investigated for both spherical and deformed even-even nuclei, and the simplest isovector wavefunction is shown to give a good description of the giant dipole resonance. In section AIII wavefunctions are proposed for compressional vibrational states of spherical nuclei. Section AIV discusses sum rules for nuclear transitions of a given electric multipolarity. It is found that the 2+ and 1- states investigated in section AII and all but one of the vibrational states discussed in AIII each exhaust a large part of the appropriate sum rule. In Part B I consider the problem of how to describe flow in quantum fluids. In particular, we want to be able to identify the physical motion represented by any given many-body wavefunction. Section BI derives a guantum mechanical velocity field for a many-body system, paying special attention to the need for a quantum continuity equation. It is found that when the wavefunction has the usual time dependence e-iwt , that the quantum velocity formula averages over all oscillatory motion, so that much of the physical nature of the flow field is lost. In section BII a particular wavefunction is proposed to represent the quantum excitation corresponding to any given potential flow field. The results obtained by considering specific examples are very encouraging. In Part C I investigate the properties of surfaces. Section CI presents a theoretical description of the tension, energy and thickness of a classical liquid-vapour interface. In section CII the classical results are extended to describe the surface of a quantum system, namely superfluid helium four. Problems occur for the quantum system if the correlations arising from the zero-point-motion of the phonon modes are included in the ground state wavefunction. Finally, in section CIII discuss generalized virial theorems that give the change in the free energy of a system undergoing an infinitesimal deformation. For example, a particular deformation gives the expression used in CII, for the surface tension of a plane quantum surface.
This book provides a comprehensive and pedagogical account of the various methods used in the quantum theory of finite systems, including molecular, atomic, nuclear, and particle phenomena. Covering both background material and advanced topics and including nearly 200 problems, Quantum Theory of Finite Systems has been designed to serve primarily as a text and will also prove useful as a reference in research.The first of the book's four parts introduces the basic mathematical apparatus: second quantization, canonical transformations, Wick theorems and the resulting diagram expansions, and oscillator models. The second part presents mean field approximations and the recently developed path integral methods for the quantization of collective modes. Part three develops perturbation theory in terms of both time-dependent Feynman diagrams and time-independent Goldstone diagrams. A fourth part discusses variational methods based on correlated wavefunctions, including spin correlations. The approximation schemes are formulated for fermions and bosons at eigher zero or non-zero temperature.Although the formalism developed applies to both finite and infinite systems, the book stresses those aspects of the theory that are specific to the description of finite systems. Thus special attention is given to mean field approximations, the ensuing broken symmetries, and the associated collective motions such as rotations. Conversely, some specific features of systems with infinite numbers of degrees of freedom (such as the thermodynamic limit, critical phenomena, and the elimination of ultraviolet divergencies) are deliberately omitted.Jean-Paul Blaizot and Georges Ripka are associated with the Centre d'Etudes Nucleaires de Saclay.
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.
We have developed a new theory to study excited states and dynamics of atomic nuclei, which we call the Canonical-basis time-dependent Hartree-Fock-Bogoliubov (Cb-TDHFB). The CbTDHFB is a simplified theory of the full TDHFB theory, treating pairing energy functional with a BCS-like approximation which is assumed to be diagonal in the canonical basis. Implementing the theory with a real-space and real-time method, we can describe nuclear excitations and dynamics taking account of deformation effects and pairing correlations, even for heavy nuclei with a reasonable computational costs. In this thesis, we first present a derivation of the CbTDHFB theory and we apply the method to linear-response calculations for even-even light to heavy nuclei and demonstrate its capability and accuracy by comparing our results with recent calculations of the quasi-particle random-phase approximation (QRPA) which is equivalent to the small amplitude limit of TDHFB, with Skyrme functionals. We derived the Cb-TDHFB equations starting with the full TDHFB equations, introducing a simplified form for the pairing energy functional. In the derivation, we start with the ordinary TDHFB equation written in terms of the time-dependent generalized density matrix R(t) which is composed of the time-dependent normal density matrix ρ(t) and the pairing tensor κ(t). We then rewrite the equation in the canonical basis, which diagonalize ρ(t). The derived TDHFB equations in the canonical basis has a very simple form. However, they are not useful practically for a general case since it costs much to obtain the canonical basis themselves at each time. Solving the time-dependent equation for the canonical basis is as difficult as solving the full TDHFB equation. This difficulty disappears if we employ a simplified pairing energy density functional, which is equivalent to that employed in the BCS approximation for ground state calculations. For linear response calculations, we present results of the Cb-TDHFB calculations for excited states of some spherical and deformed nuclei to show performance of the method. We show strength functions of isovector dipole and isoscalar quadrupole excitations for some spherical and deformed nuclei. First, we show the comparison results of Cb-TDHFB with the QRPA in order to confirm the justification of canonical-basis formulation and the reduction of computational cost with this new framework. We show isoscalar quadrupole strength functions of neutron-rich nucleus 34Mg for confirmation of our new method, and also discuss full self-consistent calculations of 24Mg as an example of light nucleus and 208Pb and 154Sm as an example of heavy nuclei, in order to be clear, especially, the effects of spin-orbit and Coulomb residual interaction. Next, in order to show typical strength functions for spherical and deformed nuclei, we discuss isovector dipole and isoscalar quadrupole mode for 34Si as an example of spherical nucleus, for 34Mg as an example of prolate deformed nucleus and for 24Ne as an example of oblate deformed nucleus. For a confirmation of computational cost of the calculation using Cb-TDHFB, we isovector dipole strength functions of deformed heavy nuclei 172Yb and 236−240U. We show then the comparison our results with experimental data for photo-nuclear reaction cross sections. And we also show systematic calculations low-energy E1 strength which is often called Pygmy dipole resonance and which is well-known as a important strength to understand nucleosynthesis. In this thesis, we discuss the appearance of low-energy E1 strength functions of C, O, Ne, Mg, Si, S, Ar and Ca isotopes which are relatively light nuclei.