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.
New nonperturbative methods for dealing with Hamiltonian systems are introduced. The derivation of these methods requires identities for rewriting exponentials of sums of operators which are different from the usual Campbell-Hausdorff formula. These identities allow one to derive approximations to ${e}^{\ensuremath{-}\ensuremath{\delta}H}$ which are correct to higher order in $\ensuremath{\delta}$ and which contain fewer terms than the Campbell-Hausdorff formula. This allows one to generate path-integral actions which are more accurate for finite-size steps in time and which can be exploited to improve the rate of convergence of Monte Carlo calculations. To show that these methods allow one to include effects which show up in the stationary-phase approximation to the path integral, e.g., instantons, solitons, etc., I not only derive the connection between the Hamiltonian and path-integral formalism but the relationship between a specific stationary-phase approximation and the corresponding Hamiltonian calculation. My focus, however, is the direct application of these new identities to the study of nonperturbative Hamiltonian dynamics. I show that these methods are easier to apply and give better results than those based upon the naive
t-expansion, block mean-field, or real-space renormalization ideas. Comparison of these older methods with the computational tools introduced in this paper are discussed in the context of simple examples. It is shown that the new methods allow one to extrapolate answers to finite
t without the use of Pad\'e approximants.
We present a wide array of quantum measures on numerical solutions of one-dimensional Bose- and Fermi-Hubbard Hamiltonians for finite-size systems with open boundary conditions. Finite-size effects are highly relevant to ultracold quantum gases in optical lattices, where an external trap creates smaller effective regions in the form of the celebrated ``wedding cake'' structure and the local density approximation is often not applicable. Specifically, for the Bose-Hubbard Hamiltonian we calculate number, quantum depletion, local von Neumann entropy, generalized entanglement or Q measure, fidelity, and fidelity susceptibility; for the Fermi-Hubbard Hamiltonian we also calculate the pairing correlations, magnetization, charge-density correlations, and antiferromagnetic structure factor. Our numerical method is imaginary time propagation via time-evolving block decimation. As part of our study we provide a careful comparison of canonical versus grand canonical ensembles and Gutzwiller versus entangled simulations. The most striking effect of finite size occurs for bosons: we observe a strong blurring of the tips of the Mott lobes accompanied by higher depletion, and show how the location of the first Mott lobe tip approaches the thermodynamic value as a function of system size.