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Nonequilibrium generating functional and dynamics of coarse-grained variables

S. Majaniemi

Published May 14, 2004• 1 citation
OpenAlex

Abstract

A generating functional formalism is developed to facilitate the derivation of coarse-grained dynamics of macroscopically relevant variables in various types of many-body problems. The relevant variables can be found either by using symmetry analysis of the action or experimental data. The outcome of the coarse-graining process is a set of coupled partial differential equations for the expectation values of the relevant observables. The set of the macroscopically important observables consists typically of conserved variables and order operators, which are related to the broken symmetries of the system. Symmetry breaking (spontaneous or explicit) in the formalism can be dynamically induced by coupling the system to a generalized heat bath.\n\nThe nonequilibrium generating functional formalism is applied to coarse-graining of generalized hydrodynamics of macroscopic quantum phenomena such as Bose fluids and superconductors, and finally classical fluids. The method is by no means restricted to fluids, but can be applied to condensed matter problems as well. High density systems are in general more problematic and it remains to be seen if one can come up with more powerful approximation methods within the current formalism in the future.\n\nThe generating functional formalism is shown to reproduce in the specific limits the well-known ground state, finite temperature and time-dependent density functional theories in the quantum regime. We enlarge the set of relevant variables to include also non-conserved order-operators and show how to form generalized density functional theories, which can be by construction linked to the phase-transition behaviour of the system. They are extensions of the traditional density functional theories that were not developed to describe phase changes but only facilitated the expression of the system's (free) energy in terms of the conserved density variable (e.g. number density of electrons).\n\nWe develop a generalized density functional theory (effective action of the generating functional) for superconductors and superfluids. For superconductors it is shown by simple symmetry analysis that the relevant order parameter is the pair field of two electrons. Coarse-graining out the phononic degrees of freedom is shown to lead to a retarded effective interaction between the electrons. In the local static limit (effective interaction between electrons static) the theory reduces to the time-dependent Ginzburg-Landau theory. Similarly, by symmetry arguments, the order parameter of a weakly interacting Bose fluid is identified and its dynamics in the tree level approximation is shown to follow the Gross-Pitaevskii equation. Higher order corrections can be systematically produced.\n\nClassical molecular dynamics and stochastic cellular automata types of higher level descriptions can be mapped into the same formalism using commonly known techniques. It is also shown how to connect the static and dynamic density functionals to phase-field models (models of critical dynamics), which are commonly used in materials science modelling. A specific example is provided for a liquid-gas-solid system. The phase-field modelling is then applied to the derivation of dynamics of the liquid-gas phase boundaries and triple lines for which a new projection operator technique is developed. We explain in detail how to go from microscopics to macroscopics and relate the effective parameters on each level to each other. For example, we express the macroscopic surface tensions from the phase-field model in terms of the molecular dynamics simulation parameters. We also discuss how to extract the relevant cross-over time and length scales from the theoretical description and relate them to the experimentally measurable ones. It is shown how the coupling of the triple line and the liquid-gas boundary leads to emergence of memory effects. For confined geometry we also derive a new form for the restoring force acting on the contact line. The phase-field model of the liquid-gas-solid system is first discussed without explicit hydrodynamics from the point of view of diffuse mass transfer and then hydrodynamic effects (momentum conservation) are added.\n\nEvolution equations are derived for the mass, momentum and energy densities representing the proper set of macro variables of simple fluids. The derivation is based on a macroscopic Poisson bracket formulation of phase-field dynamics. Navier-Stokes equations are obtained with extra force terms arising from wall-fluid interactions and capillary stresses. It is also shown how the hydrodynamics boundary conditions for stress tensor can be derived from the bulk fields alone in the sharp interface limit. Some mechanisms for generation of the no-slip boundary condition are also hypothesized. These results are important because they show how in general boundary conditions and corrections to them can be derived and how the numerical implementation can benefit from such a formulation of hydrodynamics, where all boundary conditions are expressed in terms of bulk fields alone. Again, these results have wider applicability than the setting where they have been derived.\n\nThe advantage of a systematic coarse-graining procedure enables us to clarify the role of the order parameter concept in the phase-field description of one and two component fluids. We also consider different ways of including gravitational effects and apply dimensional analysis to obtain a condition for the onset of capillary turbulence.\n\nFinally, we present some new formalism for stochastic processes, where the relevant field variables are embedded in an environment characterized by quenched disorder. Whenever some lower dimensional (e.g. defect) structures are projected out of the bulk field evolution equations containing either frozen of coarse-graining generated noise fields, a more complicated effective stochastic noise component will appear in the projected equation of motion of the defect. In particular, the effective noise can be long-ranged even if the quenched background disorder is not. Several condensed matter and hydrodynamical examples describing dynamics of interfaces and line-like objects such as polymers and domain wall defects are considered.

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A generating functional formalism is developed to facilitate the derivation of coarse-grained dynamics of macroscopically relevant variables in various types of many-body problems. The relevant variables can be found either by using symmetry analysis of the action or experimental data. The outcome of the coarse-graining process is a set of coupled partial differential equations for the expectation values of the relevant observables. The set of the macroscopically important observables consists typically of conserved variables and order operators, which are related to the broken symmetries of the system. Symmetry breaking (spontaneous or explicit) in the formalism can be dynamically induced by coupling the system to a generalized heat bath.\n\nThe nonequilibrium generating functional formalism is applied to coarse-graining of generalized hydrodynamics of macroscopic quantum phenomena such as Bose fluids and superconductors, and finally classical fluids. The method is by no means restricted to fluids, but can be applied to condensed matter problems as well. High density systems are in general more problematic and it remains to be seen if one can come up with more powerful approximation methods within the current formalism in the future.\n\nThe generating functional formalism is shown to reproduce in the specific limits the well-known ground state, finite temperature and time-dependent density functional theories in the quantum regime. We enlarge the set of relevant variables to include also non-conserved order-operators and show how to form generalized density functional theories, which can be by construction linked to the phase-transition behaviour of the system. They are extensions of the traditional density functional theories that were not developed to describe phase changes but only facilitated the expression of the system's (free) energy in terms of the conserved density variable (e.g. number density of electrons).\n\nWe develop a generalized density functional theory (effective action of the generating functional) for superconductors and superfluids. For superconductors it is shown by simple symmetry analysis that the relevant order parameter is the pair field of two electrons. Coarse-graining out the phononic degrees of freedom is shown to lead to a retarded effective interaction between the electrons. In the local static limit (effective interaction between electrons static) the theory reduces to the time-dependent Ginzburg-Landau theory. Similarly, by symmetry arguments, the order parameter of a weakly interacting Bose fluid is identified and its dynamics in the tree level approximation is shown to follow the Gross-Pitaevskii equation. Higher order corrections can be systematically produced.\n\nClassical molecular dynamics and stochastic cellular automata types of higher level descriptions can be mapped into the same formalism using commonly known techniques. It is also shown how to connect the static and dynamic density functionals to phase-field models (models of critical dynamics), which are commonly used in materials science modelling. A specific example is provided for a liquid-gas-solid system. The phase-field modelling is then applied to the derivation of dynamics of the liquid-gas phase boundaries and triple lines for which a new projection operator technique is developed. We explain in detail how to go from microscopics to macroscopics and relate the effective parameters on each level to each other. For example, we express the macroscopic surface tensions from the phase-field model in terms of the molecular dynamics simulation parameters. We also discuss how to extract the relevant cross-over time and length scales from the theoretical description and relate them to the experimentally measurable ones. It is shown how the coupling of the triple line and the liquid-gas boundary leads to emergence of memory effects. For confined geometry we also derive a new form for the restoring force acting on the contact line. The phase-field model of the liquid-gas-solid system is first discussed without explicit hydrodynamics from the point of view of diffuse mass transfer and then hydrodynamic effects (momentum conservation) are added.\n\nEvolution equations are derived for the mass, momentum and energy densities representing the proper set of macro variables of simple fluids. The derivation is based on a macroscopic Poisson bracket formulation of phase-field dynamics. Navier-Stokes equations are obtained with extra force terms arising from wall-fluid interactions and capillary stresses. It is also shown how the hydrodynamics boundary conditions for stress tensor can be derived from the bulk fields alone in the sharp interface limit. Some mechanisms for generation of the no-slip boundary condition are also hypothesized. These results are important because they show how in general boundary conditions and corrections to them can be derived and how the numerical implementation can benefit from such a formulation of hydrodynamics, where all boundary conditions are expressed in terms of bulk fields alone. Again, these results have wider applicability than the setting where they have been derived.\n\nThe advantage of a systematic coarse-graining procedure enables us to clarify the role of the order parameter concept in the phase-field description of one and two component fluids. We also consider different ways of including gravitational effects and apply dimensional analysis to obtain a condition for the onset of capillary turbulence.\n\nFinally, we present some new formalism for stochastic processes, where the relevant field variables are embedded in an environment characterized by quenched disorder. Whenever some lower dimensional (e.g. defect) structures are projected out of the bulk field evolution equations containing either frozen of coarse-graining generated noise fields, a more complicated effective stochastic noise component will appear in the projected equation of motion of the defect. In particular, the effective noise can be long-ranged even if the quenched background disorder is not. Several condensed matter and hydrodynamical examples describing dynamics of interfaces and line-like objects such as polymers and domain wall defects are considered.
By means of a quantum mechanical phase space distribution function introduced by von Roos, the Schroedinger equation for a non-relativistic system of N identical particles with scalar interactions is transformed into a quantum mechanical generalization of the Liouville equation, thereby formulating the problem in terms of a generalized density in phase space, a quantity of primary interest in most treatments of the corresponding classical system (or plasma). This transformation permits a parallel development of the theories of classical and quantum plasmas and thus allows the quantum many-body problem to be discussed virtually completely in classical terms. In particular, a kinetic theory of quantum plasmas is obtained by deriving the quantum analogue of the BBGKY hierarchy, and applying thereto approximation techniques similar to those of Rostocker and Rosenbluth, and Bogoliubov. The point of departure from similar previous studies based on the Wigner distribution function is that the proper exchange symmetry can be tractably introduced into the formalism. Attention is first focused on the Hartree and Hartree-Fock approximations, in which case the quantum BBGKY system reduces to a simple quantum generalization of the Vlasov equation. This equation is used to study the response of spatially homogeneous systems to weak external forces, and the associated problems of plasmon and spin-wave excitations. It is also used to derive the quantum and exchange corrected equations of inviscid hydrodynamical transport which are then applied to the problem of sound propagation in the degenerate electron gas. The second part of the study is concerned with the theory of the many-electron atom in the Hartree and Hartree-Fock approximations. The relevant quantum Vlasov equations lead naturally to a statistical theory of the atom which reduces to the Thomas-Fermi-Amaldi and Thomas Fermi models (respectively) as ħ → 0. For ħ ≠ 0, the quantum and exchange corrections to these models are simultaneously generated. The quantum hydrodynamical theory developed earlier is used to determine the influence of these corrections on the boundary conditions of the model, and a theory of the compressed atom is consequently obtained. Considered in somewhat less detail are the effects of non-zero temperature, net orbital angular momentum, relativity and correlations, as well as time dependent processes. The final part deals with the problem of the degenerate electron gas with a uniform neutralizing background. Going beyond the Hartree-Fock approximation, the pair functions for particles with parallel and anti-parallel spin are obtained by neglecting three particle correlations. From these functions, a quantum-mechanical collision integral is derived which differs from that obtained by Silin and Guernsey and conjectured by Wyld and Pines in that dynamical exchange effects are included. Also obtained from the pair function is an expression for the correlation which reduces in the high density limit to the result of Gell-Mann and Brueckner. At intermediate densities an additional term appears in the energy due to the screening of the exchange interaction by the dielectric properties of the medium. It is evaluated in the high density limit and found to be -0.151 r_s ln r_s Ryd/electron in marked disagreement with the corresponding value obtained by DuBois.
In Chapter 3, we introduced a simple but reasonable approximation for the nonequilibrium dynamics of a Bose-condensed gas based on a generalized GP equation coupled to a kinetic equation. In Chapters 4–7, we turn to the question of how to derive such coupled equations for the condensate and noncondensate components in a way that gives a deeper understanding of the ZNG theory. Chapters 4–7 involve an introduction to Green's functions and field theoretic techniques for nonequilibrium problems. These provide the natural language and formalism to deal with the many subtle aspects of a Bose-condensed gas at finite temperatures. These four chapters are fairly technical. This chapter is mainly based on Kadanoff and Baym (1962) and Imamović-Tomasović (2001). Readers who are not interested in these questions can go straight to Chapter 8, which begins the discussion of applications of the ZNG coupled equations given in Chapter 3. Overview of Green's function approach To derive a microscopic theory of the nonequilibrium behaviour of a dilute weakly interacting Bose-condensed gas at finite temperatures, there are several different approaches available in the literature. We will use the wellknown Kadanoff–Baym (KB) nonequilibrium Green's function method. The generalization of this formalism to a Bose-condensed system was first considered by Kane and Kadanoff (1965), whose goal was to derive the Landau two-fluid hydrodynamic equations for a system with a Bose broken symmetry. The general problem consists of how to calculate the nonequilibrium response of a system induced by an external (space- and time-dependent) perturbation. In response to such an external perturbation, many interesting physical phenomena appear, including the excitation of collective modes and various transport processes.
Starting from the microscopic description of a normal fluid in terms of any kind of local interacting many-particle theory we present a well defined step by step procedure to derive the hydrodynamic equations for the macroscopic phenomena. We specify the densities of the conserved quantities as the relevant hydrodynamic variables and apply the methods of non-equilibrium statistical mechanics with projection operator techniques. As a result we obtain time-evolution equations for the hydrodynamic variables with three kinds of terms on the right-hand sides: reversible, dissipative and fluctuating terms. In their original form these equations are completely exact and contain nonlocal terms in space and time which describe nonlocal memory effects. Applying a few approximations the nonlocal properties and the memory effects are removed. As a result we find the well known hydrodynamic equations of a normal fluid with Gaussian fluctuating forces. In the following we investigate if and how the time-inversion invariance is broken and how the second law of thermodynamics comes about. Furthermore, we show that the hydrodynamic equations with fluctuating forces are equivalent to stochastic Langevin equations and the related Fokker-Planck equation. Finally, we investigate the fluctuation theorem and find a modification by an additional term.
We explore some aspects of nonequilibrium statistical mechanics of classical and quantum systems. Two chapters are devoted to fluctuation theorems which were originally derived for classical systems. The main challenge in formulating them in quantum mechanics is the fact that fundamental quantities of interest, like work, are defined via the classical concept of a phase space trajectory. We utilize the decoherent histories conceptual framework, in which classical trajectories emerge in quantum mechanics as a result of coarse graining, and provide a first-principles analysis of the nonequilibrium work relation of Jarzynski and Crooks's fluctuation theorem for a quantum system interacting with a general environment based on the quantum Brownian motion (QBM) model. We indicate a parameter range at low temperatures where the theorems might fail in their original form. Fluctuation theorems of Jarzynski and Crooks for systems obeying classical Hamiltonian dynamics are derived under the assumption that the initial conditions are sampled from a canonical ensemble, even though the equilibrium state of an isolated system is typically associated with the microcanonical ensemble. We address this issue through an exact analysis of the classical Brownian motion model. We argue that a stronger form of ensemble equivalence than usually discussed in equilibrium statistical mechanics is required for these theorems to hold in the infinite environment limit irrespective of the ensemble used, and proceed to prove it for this model. An exact expression for the probability distribution of work is obtained for finite environments. Intuitively one expects a system to relax to an equilibrium state when brought into contact with a thermal environment. Yet it is important to have rigorous results that provide conditions for equilibration and characterize the equilibrium state. We consider the dynamics of open quantum systems using the Langevin and master equations and rigorously show that under fairly general conditions quantum systems interacting with a heat bath relax to the equilibrium state defined as the reduced thermal state of the system plus environment, even in the strong coupling regime. Our proof is valid to second-order in interaction strength for general systems and exact for the linear QBM model, for which we also show the equivalence of multi-time correlations. In the final chapter we give a sampling of our investigations into macroscopic quantum phenomena. We work out in detail a specific example of how and under what conditions the center of mass (CoM) coordinate of a macroscopic object emerges as the relevant degree of freedom. Interaction patterns are studied in terms of the couplings they induce between the CoM and relative coordinates of two macroscopic objects. We discuss the implications of these interaction patterns on macroscopic entanglement.
This thesis is about the derivation of effective mean field equations and their next-order corrections starting from nonrelativistic many-body quantum theory. Mean field equations provide an approximate ansatz for the description of interacting many-particle systems. In this ansatz the interaction between the particles is replaced by a self-consistent external potential leading to an effective one-body description of the many-particle system. Next-order corrections provide an approximation which goes one step further and tries to capture also subleading effects that are not resolved by the mean field ansatz. We present mathematical proofs for the validity of such effective theories for different models that are motivated, e.g., from the theory of ultracold atoms (the bosonic Hartree equation and the corresponding Bogoliubov theory) and from plasma physics (the motion of a tracer particle through a degenerate and dense electron gas). Starting from a many-body Schrödinger equation, our goal is to show that the solutions converge in a particular limit to the solutions to an effective mean field equation and its next-order corrections. After a short introduction and a summary in Chapter one, we present the main part of this work in three self-contained chapters. In Chapter two we analyze the dynamics of a large number N of nonrelativistic bosons in the weak coupling limit, i.e., for a coupling constant g_N=1/N. It is well known that in the limit of infinite particle number, the Hartree equation emerges as an effective one-particle theory of the Bose gas. This is closely related to the remarkable physical phenomenon of Bose-Einstein condensation at low temperature, namely that the majority of particles in a Bose gas occupies the same copy of a single one-particle quantum state. Our emphasis lies in the description of the few particles that fluctuate around the Bose-Einstein condensate. We show convergence of the fully interacting dynamics to an auxiliary time evolution in the norm of the N-particle space. This result allows us to prove several other assertions. Among other things, it is used to derive the Hartree equation with optimal speed of convergence 1/N for initial states that are close to ground states of interacting systems and also to prove convergence of the N-particle solution towards a time evolution obtained from the Bogoliubov Hamiltonian on Fock space. Chapter three is about the low energy properties of the weakly interacting homogeneous Bose gas. Here, we derive a novel estimate for low energy eigenfunctions stating that the probability for finding lll particles out of their total number N not in the condensate is exponentially small in the number lll. Using this bound, we then prove that the ground state wave function of the microscopic model satisfies certain quasifree type properties. The exponential decay is moreover used to provide an alternative proof for the validity of Bogoliubov's approximation for the low-lying energy eigenvalues. Bogoliubov theory states that the excitation energies of the Bose gas are given by excitations of free quasiparticles obeying an effective energy-momentum dispersion relation which is linear for small momentum. The linearity of the effective dispersion relation is an essential ingredient for the explanation of the superfluid character of the Bose gas. In Chapter four we study the time evolution of a single particle coupled through a pair potential to a dense and homogeneous ideal Fermi gas in two spatial dimensions. This type of model is well known in plasma physics where it is used to describe the energy loss of ions moving through a dense and degenerate electron gas. We analyze the model for a coupling parameter g=1 and prove closeness of the time evolution to an effective dynamics for large densities of the gas and for long time scales of the order of some power of the density. The effective dynamics is generated by the free Hamiltonian with a large but constant energy shift. To leading order, this energy shift is given by the spatially homogeneous mean field potential produced by the gas particles, whereas at next-to-leading order, one has to consider an additional correction to the mean field energy which is due to so-called recollision processes.
We develop a nonequilibrium time-dependent functional theory of coupled interacting fields in terms of the Liouvillian quantum field dynamics. In this theory the expectation values of the appropriate field operators are treated as the functional variables. Thus, the formalism proposed here goes beyond the existing time-dependent density-functional method, in that we now have a mixed-state multivariable dynamical theory. A large class of condensed matter problems, with the given initial condition that the system be in thermodynamic equilibrium and subjected to time-dependent external forces, can now be examined. In particular, we formulate the self-consistent coupled equations for the electron, ion, and the electromagnetic fields. The above formalism provides a firm physical and mathematical basis for time-dependent dynamical simulation procedures such as those envisaged in the Car-Parrinello approach by replacing the fictitious Lagrangian by a precise action principle. The theory involves a certain functional representing the mutual interactions and correlations among these fields. In parallel with this, we also generalize the Baym \ensuremath{\Phi}-derivable method in many-body theory to investigate the class of problems mentioned above. This involves a functional of the exact one-particle Green functions. We compare the two methods and suggest the use of the latter in the former scheme as a way of going beyond the simple mean-field schemes. We illustrate the utility of the framework by citing a variety of illustrative examples.