Semi-spectral Chebyshev method in Quantum Mechanics

Traditionally, finite differences and finite element methods have been by many regarded as the basic tools for obtaining numerical solutions in a variety of quantum mechanical problems emerging in atomic, nuclear and particle physics, astrophysics, quantum chemistry, etc. In recent years, however, an alternative technique based on the semi-spectral methods has focused considerable attention. The purpose of this work is first to provide the necessary tools and subsequently examine the efficiency of this method in quantum mechanical applications. Restricting our interest to time independent two-body problems, we obtained the continuous and discrete spectrum solutions of the underlying Schroedinger or Lippmann-Schwinger equations in both, the coordinate and momentum space. In all of the numerically studied examples we had no difficulty in achieving the machine accuracy and the semi-spectral method showed exponential convergence combined with excellent numerical stability.Comment: RevTeX, 12 EPS figure

Asymptotic expansions and fast computation of oscillatory Hilbert transforms

In this paper, we study the asymptotics and fast computation of the one-sided oscillatory Hilbert transforms of the form $$H^{+}(f(t)e^{i\omega t})(x)=-int_{0}^{\infty}e^{i\omega t}\frac{f(t)}{t-x}dt,\qquad \omega>0,\qquad x\geq 0,$$ where the bar indicates the Cauchy principal value and $f$ is a real-valued function with analytic continuation in the first quadrant, except possibly a branch point of algebraic type at the origin. When $x=0$, the integral is interpreted as a Hadamard finite-part integral, provided it is divergent. Asymptotic expansions in inverse powers of $\omega$ are derived for each fixed $x\geq 0$, which clarify the large $\omega$ behavior of this transform. We then present efficient and affordable approaches for numerical evaluation of such oscillatory transforms. Depending on the position of $x$, we classify our discussion into three regimes, namely, $x=\mathcal{O}(1)$ or $x\gg1$, $0<x\ll 1$ and $x=0$. Numerical experiments show that the convergence of the proposed methods greatly improve when the frequency $\omega$ increases. Some extensions to oscillatory Hilbert transforms with Bessel oscillators are briefly discussed as well.Comment: 32 pages, 6 figures, 4 table

On Non-Oscillating Integrals for Computing Inhomogeneous Airy Functions

Integral representations are considered of solutions of the inhomogeneous Airy differential equation $w''-z w=\pm1/\pi$. The solutions of these equations are also known as Scorer functions. Certain functional relations for these functions are used to confine the discussion to one function and to a certain sector in the complex plane. By using steepest descent methods from asymptotics, the standard integral representations of the Scorer functions are modified in order to obtain non-oscillating integrals for complex values of $z$. In this way stable representations for numerical evaluations of the functions are obtained. The methods are illustrated with numerical results.Comment: 12 pages, 5 figure

Lagrange-mesh calculations in momentum space

The Lagrange-mesh method is a powerful method to solve eigenequations written in configuration space. It is very easy to implement and very accurate. Using a Gauss quadrature rule, the method requires only the evaluation of the potential at some mesh points. The eigenfunctions are expanded in terms of regularized Lagrange functions which vanish at all mesh points except one. It is shown that this method can be adapted to solve eigenequations written in momentum space, keeping the convenience and the accuracy of the original technique. In particular, the kinetic operator is a diagonal matrix. Observables in both configuration space and momentum space can also be easily computed with a good accuracy using only eigenfunctions computed in the momentum space. The method is tested with Gaussian and Yukawa potentials, requiring respectively a small or a great mesh to reach convergence.Comment: Extended versio

Static QˉQ\bar{Q}Q pair free energy and screening masses from correlators of Polyakov loops: continuum extrapolated lattice results at the QCD physical point

We study the correlators of Polyakov loops, and the corresponding gauge invariant free energy of a static quark-antiquark pair in 2+1 flavor QCD at finite temperature. Our simulations were carried out on $N_t$ = 6, 8, 10, 12, 16 lattices using Symanzik improved gauge action and a stout improved staggered action with physical quark masses. The free energies calculated from the Polyakov loop correlators are extrapolated to the continuum limit. For the free energies we use a two step renormalization procedure that only uses data at finite temperature. We also measure correlators with definite Euclidean time reversal and charge conjugation symmetry to extract two different screening masses, one in the magnetic, and one in the electric sector, to distinguish two different correlation lengths in the full Polyakov loop correlator

On damping created by heterogeneous yielding in the numerical analysis of nonlinear reinforced concrete frame elements

In the dynamic analysis of structural engineering systems, it is common practice to introduce damping models to reproduce experimentally observed features. These models, for instance Rayleigh damping, account for the damping sources in the system altogether and often lack physical basis. We report on an alternative path for reproducing damping coming from material nonlinear response through the consideration of the heterogeneous character of material mechanical properties. The parameterization of that heterogeneity is performed through a stochastic model. It is shown that such a variability creates the patterns in the concrete cyclic response that are classically regarded as source of damping

The diffuse Nitsche method: Dirichlet constraints on phase-field boundaries

We explore diffuse formulations of Nitsche's method for consistently imposing Dirichlet boundary conditions on phase-field approximations of sharp domains. Leveraging the properties of the phase-field gradient, we derive the variational formulation of the diffuse Nitsche method by transferring all integrals associated with the Dirichlet boundary from a geometrically sharp surface format in the standard Nitsche method to a geometrically diffuse volumetric format. We also derive conditions for the stability of the discrete system and formulate a diffuse local eigenvalue problem, from which the stabilization parameter can be estimated automatically in each element. We advertise metastable phase-field solutions of the Allen-Cahn problem for transferring complex imaging data into diffuse geometric models. In particular, we discuss the use of mixed meshes, that is, an adaptively refined mesh for the phase-field in the diffuse boundary region and a uniform mesh for the representation of the physics-based solution fields. We illustrate accuracy and convergence properties of the diffuse Nitsche method and demonstrate its advantages over diffuse penalty-type methods. In the context of imaging based analysis, we show that the diffuse Nitsche method achieves the same accuracy as the standard Nitsche method with sharp surfaces, if the inherent length scales, i.e., the interface width of the phase-field, the voxel spacing and the mesh size, are properly related. We demonstrate the flexibility of the new method by analyzing stresses in a human vertebral body