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Quantum Equilibrium Theory: Particles to Fields

Fredrickson Delaney, Kris T. Delaney

Published Feb 28, 2023• 0 citations
Publisher

Abstract

Abstract Chapter 3 shows how an equilibrium collection of quantum particles with Bose statistics can be converted into an imaginary-time, coherent states field theory. Field operators are identified that yield structural and thermodynamic properties. Extensions are provided to continuum models with external potentials and artificial gauge fields. Quantum lattice and spin models are shown to be described by the same framework.

DOI
10.1093/oso/9780192847485.003.0003

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•Oct 28, 2011•3 citations
Abstract Chapter 3 shows how an equilibrium collection of quantum particles with Bose statistics can be converted into an imaginary-time, coherent states field theory. Field operators are identified that yield structural and thermodynamic properties. Extensions are provided to continuum models with external potentials and artificial gauge fields. Quantum lattice and spin models are shown to be described by the same framework.
Abstract Chapter 6 discusses the extension of field-theoretic representations, models, and numerical methods to treat the dynamical evolution of systems that are out of equilibrium. For Bose fluids and magnets, this entails the use of coherent state fields on complex contours with real and imaginary time segments. Complex Langevin sampling of such non-equilibrium field theories provides access to finite temperature dynamics with full quantum fluctuations, both near and far from equilibrium. For classical polymers, approximations are required to address chain entanglement and time-dependent couplings between chain conformations and collective field variables. Current approaches to mesoscopic field-based polymer dynamics are described, along with their numerical implementation.
We establish a rather deep relation between statistical mechanics and quantum mechanics at an imaginary time. For the quantum field theory, this implies a relation between finite temperature quantum field theory in Minkowski space and quantum field theory in Euclidean space with one compact Euclidean time direction. The quantum mechanical language being a proper formulation of statistical physics as a molecular theory is basically the study of quantum equilibrium as well as non-equilibrium systems. A quantum system found in a thermodynamic equilibrium state with an external classical system (thermostat or thermal reservoir) may be characterized by fixed values of thermodynamic parameters of the system, say, for example, temperature T , volume V and number of particles N . In this way the total energy of the thermostat is assumed to be much greater than the energy of the system. The behavior of the quantum system may be assumed to be independent of the nature of the thermostat. The most convenient object of the quantum theory to describe such non-isolated systems is the density matrix since the partition function does not determine any local thermodynamic quantities. It is for this reason that we introduced quantum mechanical and quantum statistical density matrices which are necessary to do the investigation via path integration. This enables us to make a transition to the quasi-classical approximation of quantum statistical mechanics, which, in turn, enables us to evaluate the first quantum correction to the classical Boltzmann distribution function.
This chapter is devoted exclusively to systems in equilibrium. First it considers the quantum statistics of systems like the Bose or Fermi gas, then it considers lattice spin systems and the nonideal classical gas. Quantum statistics is Euclidean field theory on a finite time interval with the additional condition that the fields be periodic. Functional integrals in statistics differ from the integrals of Euclidean field theory only by the finiteness of the range of integration over time in the action functional and the periodicity requirements on the fields. The classical Heisenberg model differs from the Ising model in that with each lattice site is associated a classical d -dimensional spin vector s of unit length. The chapter also discusses the case of a gas with many-body forces which is interesting mainly because it leads to a diagrammatic technique which lies outside ordinary graph theory.
The Statistical Mechanics of the N-particle system is derived from Quantum Random Field Theory. An asymptotically measure preserving, flow operator has been obtained from the QFT evolution operator. A basic assumption is that the field Lagrangian is a generalized, infinitely divisible random field, and the interaction Hamiltonian varies in time in a step-wise manner at the transition lattice space-time points. Macroscopic boundary conditions are imposed on the wave functions. The density matrix, the partition function, the Bose-Einstein, the Fermi-Dirac distributions and the thermodynamic temperature follow. The equilibrium or non-equilibrium temperature have been obtained as functionals of the interaction Hamiltonian. The chemical potential has also been derived from the theory.
A possible thermodynamic evolution to equilibrium of a quantum statistical system is discussed. The description is entirely algebraic and it is done by means of complex coherent states built in the Universal Enveloping Algebra of the complex algebra https://www.w3.org/1998/Math/MathML" display="inline"> A 1 . Finite dimensional representations of https://www.w3.org/1998/Math/MathML" display="inline"> A 1 give fermion distributions while infinite dimensional ones describe bosons. The scheme is thermodynamic in the sense that fluctuations are not considered and this allows us to resort to an evolution operator that realizes, for t → ∞, a projector on the state of equilibrium. The shrinking of the Hilbert space is related to non unitary evolution that change the normalization of the state vectors. The theory is invariant under time reversal: vectors at t → ±∞ differ only in phases and both correspond to the equilibrium probability distribution. Equilibrium and non-equilibrium thermodynamic quantities can be calculated at microscopic level in a framework that is in between thermodynamic and statistical mechanics. Our approach is a physically founded example of non-linear quantum theory.
In the first part of the Thesis we mostly concentrate on spectral properties of strongly correlated systems and on their equilibrium properties. This is accomplished by the general concept of imaginary-time dynamics which we apply to a number of different problems in which different strengths of this approach emerge. In Chapter 1 we introduce the formalism that allows for a connection between the quantum and the classical worlds. The connection is established by means of the imaginary-time quantum evolution which, under certain circumstances, is shown to be equivalent to a classical stochastic process. It is further shown that exact static and spectral properties of correlated systems can be obtained when this mapping is feasible. The relationship between the imaginary-time dynamics in different frameworks such as the path-integral and the perturbative one is also underlined. In Chapter 2 we present a specific implementation of the general ideas previously presented. In particular we introduced an extension to lattice systems of the Reptation Monte Carlo algorithm [30] which benefits of a sampling scheme based on directed updates. Specific improvements over the existing methodologies consist in the unbiased evaluation of the imaginary-time path integrals for bosons and a systematic scheme to improve over the Fixed-node approximation for fermions. Applications to the Hubbard and the Heisenberg models are presented. In Chapter 3 we demonstrate the application of the imaginary-time dynamics to the exact study of spectral properties. Subject of our attention is a highly anharmonic and correlated quantum crystal such as Helium 4 at zero temperature.[33] Concerning this system, we have obtained the first ab-initio complete phonon dispersion in good agreement with neutron spectroscopy experiments. Moreover, we have also studied the density excitations of solid helium in a region of wave-vectors in between the collective (phonon) and the single-particle regimes, where the presence of residual coherence in the dynamics shows analogies between the highly anharmonic crystal and the superfluid phase. In Chapter 4 we introduce a novel method, based on the imaginary-time dynamics, to obtain unbiased estimates of fermionic properties.[34] By means of this method and of a very accurate variational state, we provide strong evidence for the stability of a saturated ferromagnetic phase in the high-density regime of the two-dimensional infinite-U Hubbard model. By decreasing the electron density, we observe a discontinuous transition to a paramagnetic phase, accompanied by a divergence of the susceptibility on the paramagnetic side. This behavior, resulting from a high degeneracy among different spin sectors, is consistent with an infinite-order phase transition scenario. In Chapter 5 the use of imaginary-time dynamics in the context of finite-temperature response functions is highlighted. As an application, we study an intriguing quantum phase featuring both glassy order and Bose-Einstein condensation. [35] We introduce and validate a model for the role of geometrical frustration in the coexistence of off-diagonal long range order with an amorphous density profile. The exact characterization of the response of the system to an external density perturbation is what allows here to establish the existence of a spin-glass phase. The differences between such a phase and the otherwise insulating "Bose glasses" are further elucidated in the Chapter. In the second part of the Thesis we focus our attention on the dynamics of closed systems out of equilibrium. This is accomplished by both non-stochastic exact methods for the dynamics and the introduction of a novel time-dependent Variational Monte Carlo scheme. In Chapter 6 exact diagonalization schemes and renormalization-based methods for one-dimensional systems are introduced. We identify key phenomenological traits resulting from the many-body correlation in closed systems driven sufficiently away from equilibrium.[31] We provide evidences that the dynamics of interacting lattice bosons away from equilibrium can be trapped into extremely long-lived inhomogeneous metastable states. The slowing down of incoherent density excitations above a threshold energy, much reminiscent of a dynamical arrest on the verge of a glass transition, is identified as the key feature of this phenomenon. In Chapter 7 we present an extension to dynamical properties of the Variational Quantum Monte Carlo method.[32] This is accomplished by introducing a general class of time-dependent variational states which is based on the mapping of the many-body dynamics onto an instantaneous ground-state problem. The application of the method to the experimentally relevant quantum quenches of interacting bosons reveals the accuracy and the reliability of the introduced numerical scheme. We indeed obtain for the first time a consistent variational description of the approach to the equilibrium of local observables and underline the origin of the metastability and glassy behavior previously identified. In the very last part we draw our conclusions and show some possible paths for stimulating future research.