We apply the theory of Finite-size scaling (FSS) to an atomic and a non-equilibrium system in order to extract critical parameters. In atomic systems, we look at the energy dependence on the binding charge near threshold between bound and free states, where we seek the critical nuclear charge for stability. We use different ab initio methods, such as Hartree-Fock, Density Functional Theory, and exact formulations implemented numerically with the finite-element method (FEM). Using Finite-size scaling formalism, where in this case the size of the system is related to the number of elements used in the basis expansion of the wavefunction, we predict critical parameters in the large basis limit. Results prove to be in good agreement with previous Slater-basis set calculations and demonstrate that this combined approach provides a promising first-principles approach to describe quantum phase transitions for materials and extended systems. In the second part we look at non-equilibrium one-dimensional model known as the raise and peel model describing a growing surface which grows locally and has non-local desorption. For a specific values of adsorption ( ua) and desorption (ud) the model shows interesting features. At ua = ud, the model is described by a conformal field theory (with conformal charge c = 0) and its stationary probability can be mapped to the ground state of a quantum chain and can also be related a two dimensional statistical model. For ua ≥ ud, the model shows a scale invariant phase in the avalanche distribution. In this work we study the surface dynamics by looking at avalanche distributions using FSS formalism and explore the effect of changing the boundary conditions of the model. The model shows the same universality for the cases with and with our the wall for an odd number of tiles removed, but we find a new exponent in the presence of a wall for an even number of avalanches released. We provide new conjecture for the probability distribution of avalanches with a wall obtained by using exact diagonalization of small lattices and Monte-Carlo simulations.
We apply the theory of Finite-size scaling (FSS) to an atomic and a non-equilibrium system in order to extract critical parameters. In atomic systems, we look at the energy dependence on the binding charge near threshold between bound and free states, where we seek the critical nuclear charge for stability. We use different ab initio methods, such as Hartree-Fock, Density Functional Theory, and exact formulations implemented numerically with the finite-element method (FEM). Using Finite-size scaling formalism, where in this case the size of the system is related to the number of elements used in the basis expansion of the wavefunction, we predict critical parameters in the large basis limit. Results prove to be in good agreement with previous Slater-basis set calculations and demonstrate that this combined approach provides a promising first-principles approach to describe quantum phase transitions for materials and extended systems. In the second part we look at non-equilibrium one-dimensional model known as the raise and peel model describing a growing surface which grows locally and has non-local desorption. For a specific values of adsorption ( ua) and desorption (ud) the model shows interesting features. At ua = ud, the model is described by a conformal field theory (with conformal charge c = 0) and its stationary probability can be mapped to the ground state of a quantum chain and can also be related a two dimensional statistical model. For ua ≥ ud, the model shows a scale invariant phase in the avalanche distribution. In this work we study the surface dynamics by looking at avalanche distributions using FSS formalism and explore the effect of changing the boundary conditions of the model. The model shows the same universality for the cases with and with our the wall for an odd number of tiles removed, but we find a new exponent in the presence of a wall for an even number of avalanches released. We provide new conjecture for the probability distribution of avalanches with a wall obtained by using exact diagonalization of small lattices and Monte-Carlo simulations.
Finite size scaling for the Schrödinger equation is a systematic approach to calculate the quantum critical parameters for a given Hamiltonian. This approach has been shown to give very accurate results for critical parameters by using a systematic expansion with global basis-type functions. Recently, the finite-element method was shown to be a powerful numerical method for ab initio electronic-structure calculations with a variable real-space resolution. In this work, we demonstrate how to obtain quantum critical parameters by combining the finite-element method (FEM) with finite size scaling (FSS) using different ab initio approximations and exact formulations. The critical parameters could be atomic nuclear charges, internuclear distances, electron density, disorder, lattice structure, and external fields for stability of atomic, molecular systems and quantum phase transitions of extended systems. To illustrate the effectiveness of this approach we provide detailed calculations of applying FEM to approximate solutions for the two-electron atom with varying nuclear charge; these include Hartree-Fock, local density approximation, and an "exact" formulation using FEM. We then use the FSS approach to determine its critical nuclear charge for stability; here, the size of the system is related to the number of elements used in the calculations. Results prove to be in good agreement with previous Slater-basis set calculations and demonstrate that it is possible to combine finite size scaling with the finite-element method by using ab initio calculations to obtain quantum critical parameters. The combined approach provides a promising first-principles approach to describe quantum phase transitions for materials and extended systems.
We investigate a non-equilibrium one-dimensional model known as the raise and peel model describing a growing surface which grows locally and has non-local desorption. For specific values of adsorption ( u a ) and desorption ( u d ) rates, the model shows interesting features. At u a = u d , the model is described by a conformal field theory (with conformal charge c = 0) and its stationary probability can be mapped onto the ground state of the XXZ quantum chain. Moreover, for the regime u a ⩾ u d , the model shows a phase in which the avalanche distribution is scale-invariant. In this work, we study the surface dynamics by looking at avalanche distributions using a finite-sized scaling formalism and explore the effect of adding a wall to the model. The model shows the same universality for the cases with and without a wall for an odd number of tiles removed, but we find a new exponent in the presence of a wall for an even number of tiles released in an avalanche. New insights into the effect of parity on avalanche distributions are discussed and we provide a new conjecture for the probability distribution of avalanches with a wall obtained by using an exact diagonalization of small lattices and Monte Carlo simulations.
The study of phase transitions and critical phenomena is an area of great interest in science. Liquid to gas, ferromagnetic to paramagnetic, fluid to superfluid, insulator to conductor are a few examples of physical systems exhibiting phase transition and critical phenomena. Classical phase transitions have thermal fluctuations as the main driving force for the transition. In statistical mechanics phase transitions are associated with singularities in the free energy. These singularites only occur in the thermodynamic limit where the volume (V) and particles (N) go to infinity with the density held constant (N/V). By examining the partition function for a finite system, the function is a sum of a set number of terms. The partition function then would be analytical. It is only when an infinite number of terms are added is there a singularity in the partition function. The subject of Finite Size Scaling theory is the relation of the phenomena in a finite systems to the true phase transition of an infinite system. Finite Size Scaling theory provides a numerical method to obtain accurate results for infinite systems simply by studying corresponding small systems. The focus of this thesis is on transitions of a different nature. Quantum phase transitions (transitions that occur at absolute zero) have Heisenberg’s uncertainty principle as the driving force for the transition. In quantum mechanics, the finite size problem occurs when looking at the critical behaviour of the Hamiltonian as a function of a set of parameters. The interest is where the bound states energies become non-analytical. The size of the system is related to the number of elements in a complete basis set used to expand the exact wave function. In this thesis we present the use of the Finite Element Method (a numerical technique commonly used in engineering problems to solve partial differential equations or integral equations). Previous finite size scaling studies in quantum mechanics employed a basis set expansion of the wave function and the problem is solved variationally. Slater type basis sets were used for this purpose. In the effort to apply finite size scaling calculations for larger systems Gaussian type functions were employed however the a larger number of Gaussian functions are needed to obtain accurate results. The use of standard electronic structure packages was also explored, however, the lack of consistently increasing size for basis sets limits the application for finite size scaling purposes. We first apply the finite element element method (FEM) to solve for the short range Yukawa potential and obtained the critical parameters for the model potential. We develop the framework necessary to use FEM for finite size scaling. As mentioned before the 'size' of the system is the number of basis functions needed in the expansion of the wave function. However, using FEM the size of the system is the number of elements used. We then studied the Hulthen potential in comparison to the basis set results and also compare the results to the analytical solutions for the both methods. Finally we explore the use of FEM in combination with Hartree-Fock theory to solve 2 to 4 electron systems. The use of Hartree-Fock theory allows for the implementation of finite size scaling to larger systems. We used the FEM Hartree-Fock to calculate for the critical parameters of 2 to 4 electron systems. Although the results are not exact (as to be expected due to the use of Hartree-Fock theory) we get an estimate to the critical points of these systems. FEM can be combined with other electronic structure theories, which would allow for the study of larger systems exhibiting critical phenomena.
The theory of statistical mechanics provides a powerful conceptual framework within which the relevant (macroscopic) features of systems at equilibrium can be described. As there is currently no equivalent capable of encompassing the much richer class of non-equilibrium phenomena, research in this direction proceeds mainly on an instance-by-instance basis. The aim of this Thesis is to describe in some detail three such attempts, which involve different dynamical aspects of classical and quantum systems. As summarised below, each of the last three Chapters of this document delves into one of these different topics, while Chapter 2 provides a brief introduction on the study of non-equilibrium dynamics. In Chapter 3 we investigate the purely relaxational dynamics of classical critical ferromagnetic systems in the proximity of surfaces, paying particular attention to the effects that the latter induce on the early stages of the evolution following an abrupt change in the temperature of the sample. When the latter ends close enough to the critical value which separates the paramagnetic from the ferromagnetic phase, it effectively introduces a temporal boundary which can be treated as if it were a surface. Within this picture, we highlight the emergence of novel effects near the effective edge formed by the intersection of the two spatial and temporal boundaries. Our findings are apparently in disagreement with previous predictions which were based on the assumption that the presence of such an edge would not affect the scaling behaviour of observables; in order to explain this discrepancy, we propose an alternative for the original power-counting argument which, at least, correctly predicts the emergence of novel field-theoretical divergences in our one-loop calculations. We show that said singularities are associated with the scaling at the edge. Moreover, by encoding our findings in a boundary renormalisation group framework, we argue that the new predicted behaviour represents a universal feature associated to the short-distance expansion of the order parameter of the transition near the edge; we also calculate explicitly its anomalous dimension at the first-order in a dimensional expansion. As a qualitative feature, this anomalous dimension depends on the type of phase transition occurring at the surface. We exploit this fact in order to provide numerical support to our predictions via Monte Carlo simulations of the dynamical behaviour of a three-dimensional Ising model. The main results reported in Chap. 3 have appeared in Ref. [1]. In Chapter 4 we revisit the Euclidean mapping to imaginary times which has been recently proposed [2, 3] as an alternative for approaching the problem of quantum dynamics following a quench. This is expected to allow one to reformulate the original problem as a static one confined in a film geometry. We show that this interpretation actually holds only if the initial state of the dynamics is pure. Statistical mixtures, instead, intertwine the effects due to the two boundaries, which therefore cannot be regarded as being independent. We emphasize that, although the aforementioned reinterpretation as a confined static problem fails, one is still able, in principle, to write down and solve the corresponding equations. We also discuss in some detail the relation between this approach and the real-time field-theoretical one which makes use of the two-time Keldysh contour. For this purpose, we study the analytical structure of relevant observables — such as correlation functions — in the complex plane of times, identifying a subdivision of this domain into several sectors which depend on the ordering of the imaginary parts of the involved time coordinates. Within each of these subdomains, the analytic continuation to the real axis provides in principle a different result. This feature allows one to reconstruct from the Euclidean formalism all possible non-time-ordered functions, which in particular include all those which can be calculated via the Keldysh two-time formalism. Moreover, we give a prescription on how to retrieve response functions, discussing some simple examples and rationalising some recent numerical data obtained for one of these observables in a one-dimensional quantum Ising chain [4]. We also highlight the emergence of a light-cone effect fairly similar to the one previously found for correlation functions [2], which therefore provides further confirmation to the fact that information travels across the system in the form of the entanglement of quasi-particles produced by the quenching procedure. We have reported part of this analysis in Ref. [5]. Chapter 5 presents part of our recent work on effective relaxation in quantum systems following a quench and on the observed prethermalisation. We analyse the effects caused by the introduction of a long-range integrability-breaking interaction in the early stages of the dynamics of an otherwise integrable quantum spin chain following a quench in the magnetic field. By employing a suitable transformation, we redefine the theory in terms of a fully-connected model of hard-core bosons, which allows us to exploit the (generically) low density of excitations for rendering our model exactly solvable (in a numerical sense, i.e., by numerically diagonalising an exact matrix). We verify that, indeed, as long as the parameters of the quench are not too close to the critical point, the low-density approximation captures the dynamical features of the elementary operators, highlighting the appearance of marked plateaux in their dynamics, which we reinterpret as the emergence of a prethermal regime in the original model. As expected, the latter behaviour is reflected also on extensive observables which can be constructed as appropriate combinations of the mode populations. For these quantities, the typical approach to the quasi-stationary value is algebraic with exponent a ≈ 3, independently of the size of the system, the strength of the interaction and the amplitude of the magnetic field (as long as it is kept far from the critical point). The plateaux mentioned above last until a recurrence time — which can be approximately identified with tR ≈ N/2 for single modes and t′R ≈ N/4 for extensive quantities — after which quantum oscillations due to the finite size of the chain reappear. Our procedure allows us to shed some light over prethermal features without having to considerably limit the size of the system, which we can choose to be quite large, as we discuss in Ref. [6].
We develop the finite-size scaling (FSS) theory at quantum transitions. We consider various boundary conditions, such as open and periodic boundary conditions, and characterize the corrections to the leading FSS behavior. Using renormalization-group (RG) theory, we generalize the classical scaling ansatz to describe FSS in the quantum case, classifying the different sources of scaling corrections. We identify nonanalytic corrections due to irrelevant (bulk and boundary) RG perturbations and analytic contributions due to regular backgrounds and analytic expansions of the nonlinear scaling fields. To check the general predictions, we consider the quantum XY chain in a transverse field. For this model exact or numerically accurate results can be obtained by exploiting its fermionic quadratic representation. We study the FSS of several observables, such as the free energy, the energy differences between low-energy levels, correlation functions of the order parameter, etc., confirming the general predictions in all cases. Moreover, we consider bipartite entanglement entropies, which are characterized by the presence of additional scaling corrections, as predicted by conformal field theory.
In this review we discuss quantum phase transitions and the mapping between symmetry breaking of electronic structure configurations at the large-dimension limit and mean-field theory of phase transitions. We show that the finite size scaling method can be used for the calculations of the critical parameters of the few-body Schrodinger equation. In this approach, the finite size corresponds to the number of elements in a complete basis set used to expand the exact eigenfunction of a given Hamiltonian. The critical parameters such as the critical nuclear charges will be used to explain and predict the stability of atomic and molecular negative ions. For N-electron atoms with 2 N 86, results show that, at most, only one electron can be added to a free atom in the gas phase. However, doubly charged atomic negative ions might exist in a strong magnetic field.