An overview on the theoretic formalism and up to date applications in quantum condensed matter physics of the effective potential and effective Hamiltonian methods is given. The main steps of their unified derivation by the so-called pure quantum self-consistent harmonic approximation (PQSCHA) are reported and explained. What makes this framework attractive is its easy implementation as well as the great simplification in obtaining results for the statistical mechanics of complicated quantum systems. Indeed, for a given quantum system the PQSCHA yields an effective system, i.e. an effective classical Hamiltonian with dependence on h(cross) and beta and classical-like expressions for the averages of observables, that has to be studied by classical methods. Anharmonic single-particle systems are analysed in order to get insight into the physical meaning of the PQSCHA, and its extension to the investigation of realistic many-body systems is pursued afterwards. The power of this approach is demonstrated through a collection of applications in different fields, such as soliton theory, rare gas crystals and magnetism. Eventually, the PQSCHA allows us also to approach quantum dynamical properties.
An overview on the theoretic formalism and up to date applications in quantum condensed matter physics of the effective potential and effective Hamiltonian methods is given. The main steps of their unified derivation by the so-called pure quantum self-consistent harmonic approximation (PQSCHA) are reported and explained. What makes this framework attractive is its easy implementation as well as the great simplification in obtaining results for the statistical mechanics of complicated quantum systems. Indeed, for a given quantum system the PQSCHA yields an effective system, i.e. an effective classical Hamiltonian with dependence on h(cross) and beta and classical-like expressions for the averages of observables, that has to be studied by classical methods. Anharmonic single-particle systems are analysed in order to get insight into the physical meaning of the PQSCHA, and its extension to the investigation of realistic many-body systems is pursued afterwards. The power of this approach is demonstrated through a collection of applications in different fields, such as soliton theory, rare gas crystals and magnetism. Eventually, the PQSCHA allows us also to approach quantum dynamical properties.
The object of this thesis is to study the definition and the mathematically rigorous derivation of effective models in many body quantum mechanics. In this field, it is often impossible to compte exactly physically relevant quantities - such as the ground state energy of a system - because of the large number of degrees of freedom. Hence, introducing effective models (depending only on the local density of particles for instance) allows us to compute these quantities. Then, it remains to check that the effective model is indeed an approximation of the exact model in a macroscopic limit. Besides, in some models, some physical quantities (energy, scattering amplitude...), when computed naively, appear to be infinite. One has then to renormalize the theory in order to make these divergences (that are not observed experimentally) disappear. After putting the results of this thesis into context in the introduction, we will focus on the renormalization of a bosonic quadratic Hamiltonian on the Fock space in Chapter 2. This (formal) Hamiltonian is the sum of the second quantization of a one-particle operator and the square of a field operator, and it exhibits an ultraviolet divergence (i.e. coming from local singularities). More accurately, we will try to define a self-adjoint operator, and to show that it is the limit (in the resolvent sense) of the Hamiltonian with ultraviolet cutoff when the cutoff tends to infinity. To do so, we will first diagonalize the Hamiltonian in the regular case, using Bogoliubov transformations. Then, we will prove that the diagonalized Hamiltonian (up to a renormalization of the energy and the charge) still defines a self-adjoint, and we will show the convergence of the Hamiltonian with cut-off. In a second time, we will study the semi-classical limit of a Fermi gas, in two different scalings. In Chapter 3, we will focus on the dilute limite (i.e. with an interaction range very small compared to the typical distance between particles) of an inhomogeneous (trapped with a potential V) Fermi gas, with repulsive interactions and in three dimensions. Due to the Pauli exclusion principle, two fermions of same spin can only rarely be close enough to interact. Thus, we will consider a Fermi gas with two spin components. We will then show that the ground state energy of such a system can be approximated by a Thomas-Fermi energy (in which interactions play the role of a perturbation of the interactionless energy) in the large number of particles limit. Eventually, in Chapter 4, we will study the mean-field limit (with frequent but weak interactions) of an inhomogeneous Fermi gas, with attractive interactions and in one or two dimensions this time. Once more, we will show the convergence of the ground state energy toward a Thomas-Fermi energy. Moreover, we will also prove the convergence of the ground states. More accurately, we will show that the Husimi functions of these ground states converge to a convex combination of minimizers of the Vlasov energy.
The development of methods of quantum statistical mechanics is considered in light of their applications to quantum solid-state theory. We discuss fundamental problems of the physics of magnetic materials and the methods of the quantum theory of magnetism, including the method of two-time temperature Green’s functions, which is widely used in various physical problems of many-particle systems with interaction. Quantum cooperative effects and quasi-particle dynamics in the basic microscopic models of quantum theory of magnetism: the Heisenberg model, the Hubbard model, the Anderson Model, and the spinfermion model are considered in the framework of novel self-consistent-field approximation. We present a comparative analysis of these models; in particular, we compare their applicability for description of complex magnetic materials. The concepts of broken symmetry, quantum protectorate, and quasi-averages are analyzed in the context of quantum theory of magnetism and theory of superconductivity. The notion of broken symmetry is presented within the nonequilibrium statistical operator approach developed by D.N. Zubarev. In the framework of the latter approach we discuss the derivation of kinetic equations for a system in a thermal bath. Finally, the results of investigation of the dynamic behavior of a particle in an environment, taking into account dissipative effects, are presented.
Quantum and classical results are often presented as being dependent upon separate postulates as if the two are distinct and unrelated, and there is little attempt to show how the quantum implies the classical. The transformation to classical phase space gives researchers access to a range of algorithms derived from classical statistical mechanics that promise results on much more favourable numerical terms. Quantum Statistical Mechanics in Classical Phase Space offers not just a new computational approach to condensed matter systems, but also a unique conceptual framework for understanding the quantum world and collective molecular behaviour. A formally exact transformation, this revolutionary approach goes beyond the quantum perturbation of classical condensed matter to applications that lie deep in the quantum regime. It offers scalable computational algorithms and tractable approximations tailored to specific systems. Concrete examples serve to validate the general approach and demonstrate new insights. For example, the computer simulations and analysis of the λ-transition in liquid helium provide a new molecular-level explanation of Bose–Einstein condensation and a quantitative theory for superfluid flow. The intriguing classical phase space formulation in this book offers students and researchers a range of new computational algorithms and analytic approaches. It offers not just an efficient computational approach to quantum condensed matter systems, but also an exciting perspective on how the classical world that we observe emerges from the quantum mechanics that govern the behaviour of atoms and molecules. The applications, examples, and physical insights foreshadow new discoveries in quantum condensed matter systems. Key features • A computationally efficient approach to quantum condensed-matter many-particle systems based on a formally exact transformation of quantum statistical mechanics to classical phase space. • Shows how the observed classical world emerges from the underlying quantum mechanics of atoms and molecules. • Describes successive quantum corrections to classical statistical mechanics. • Derives a number of expansions that account for the non-commutativity of quantum position and momentum operators when transformed to classical phase space. • Tests various computer simulation algorithms against benchmark results for model condensed matter systems.
The von Neumann trace form of quantum statistical mechanics is transformed to an integral over classical phase space. Formally exact expressions for the resultant position-momentum commutation function are given. A loop expansion for wave function symmetrization is also given. The method is tested for quantum harmonic oscillators. For both the boson and fermion cases, the grand potential and the average energy obtained by numerical quadrature over classical phase space are shown to agree with the known analytic results. A mean field approximation is given which is suitable for condensed matter, and which allows the quantum statistical mechanics of interacting particles to be obtained in classical phase space.
Despite early developments on the foundations of quantum mechanics concern the wave function, quantum statistics has been developed with the density matrix formalism, leading to very important results in explaining molecular observations. Only recently, several authors argued a new interpretation by focusing on the wave function representing the quantum state of an isolated system, showing how a single wave function can exhibit statistical properties and generate the same results expected in the standard quantum statistical framework. Starting from these results, investigation on the foundations of quantum statistical mechanics has gained recently a renewed interest. As a matter of fact, the possibility of studying single molecule properties as well as the need of a better understanding of the effect of quantum dynamics, in order to develop new nanoscaled materials suitable to quantum computing tasks, have opened new intriguing questions leading to quantum statistical approaches far from being well understood and accepted. In this framework the behaviour of a single realization of quantum systems has gained a central role in the description of molecular systems. Furthermore, in recent years, an increasing number of studies has been presented on quantum dynamics through the numerical solution of the Schrödinger equation for systems of interacting components. These studies demonstrates that Quantum Dynamics Simulations could be a practicable route. In order to study phenomena such as dissipation, relaxation and thermalization, the focus has to be moved from isolated molecules to modular systems made of mutual interacting components, with model Hamiltonians possessing a sufficiently low dimensional representation. An important issue concerns the rules to be employed for the choice of the initial quantum state for the simulation of isolated systems. As long as one considers molecular degrees of freedom interacting with a (model) environment, there are no reasons to select a particular quantum state for the overall system and, therefore, a random choice has to be performed amongst a well defined statistical ensemble of pure states. Furthermore, one would like to operate a choice assuring that the simulation of the system is in a well defined thermal state with given temperature. This necessarily calls for a statistical description like for classical systems. A useful parametrization of the wave function will be presented in order to highlight the most appropriate variable for the statistical analysis. In particular some of them, called phases, retain all the dynamical information whereas the others, called populations, are the constants of motion. The latter, in particular are very important because they describe the equilibrium properties strictly related to the thermodynamic description. Since the dynamics of wave function does not supply any information about populations, the definition of a probability distribution on these variables is required. Different probability distributions on populations have been proposed, only on the bases of reasonable assumptions and they validation has been performed only with a posteriori considerations. In particular Fresch and Moro have demonstrated how the agreement with thermodynamics can be employed to discriminate different probability distributions on pure states. This had led the uniform ensembles to be, up to now, the most self-consistent models for quantum pure states. However, in this thesis I will highlight a drawback of the uniform distribution ensemble that can be described as follow: if we bring into contact two systems, even through a perturbative interaction, we are not able to describe the equilibrium properties after the interaction within the uniform distribution statistics, since the uniform character is lost. It represents a severe shortcoming of the statistical ensemble from a methodological point of view, since closed systems can be always considered as the result of interaction among previously isolated systems. On the other hand this drawback introduces a further requirement of a different nature that can be used for the definition of a new statistical ensemble. In this work I intend to find and characterize a statistical ensemble for populations that overcomes the drawbacks of the uniform distribution of pure states. The invariance of the thermal state in the coupling of identical systems will be used as a guideline in the definition af a new probability distribution on populations. Such an ensemble for pure states, called Thermalization Resilient Ensemble, provides a convenient framework for treating the interactions between quantum systems, as long as the structure of the statistical distribution is preserved and the identification of thermodynamic properties is assured. In perspective it should be the privileged statistical ensemble to implement Quantum Dynamics Simulations. Once the average properties of the Thermalization Resilient Ensemble have been introduced, I will obtain a probability distribution on pure states with the use of a geometrical analysis on the Hilbert space. The surface elements of an ellipsoidal manifold will be related to the probability density on populations. As a matter of fact the explicit form of the probability distribution is a prerequisite in order to perform Quantum Dynamical Simulations. However the results obtained through the geometrical analysis cannot be easily extended to systems with unbounded energy spectrum and an alternative strategy has been developed. A scaling algorithm on the basis of the uniform statistical ensemble will be described and this allows a well defined sampling of a probability distribution with desired averages. In this framework I demonstrate the emergence of thermodynamic behavior in the limit of macroscopic systems. In the last part of the thesis I consider the dynamical features of the thermalization experiment. Two identical systems, initially at different temperature, will be brought in interaction and the analysis of the final equilibrium state will be performed for two different generic forms of the interaction Hamiltonian, highlighting how the statistical approach can be very useful in the definition of the equilibrium in complex quantum systems.