Energy minimization related to the nonlinear Schrödinger equation

In this the window of the Sobolev gradient technique to the problem of minimizing a Schrödinger functional associated with a nonlinear Schrödinger equation. We show that gradients act in a suitably chosen Sobolev space (Sobolev gradients) can be used in finite-difference and finite-element settings in a computationally efficient way to find minimum energy states of Schrödinger functionals.     

Lagrangian form of Schrödinger equation

Lagrangian formulation of quantum mechanical Schrödinger equation is developed in general and illustrated in the eigenbasis of the Hamiltonian and in the coordinate representation. The Lagrangian formulation of physically plausible quantum system results in a well defined second order equation on a real vector space. The Klein–Gordon equation for a real field is shown to be the Lagrangian form of the corresponding Schrödinger equation.     

Application of h-adaptive,high order finite element method to solve radial Schrödinger equation

The h-adaptive, high order finite element method is applied to solve a second order one dimension eigenvalue problem. The finite element formulation for the Lobatto basis is given, for which basis functions of arbitrary order can be constructed. The adaptive algorithm is simple, yet very efficient and straightforward to implement. The algorithm is based on the observation that the expansion coefficients of Lobatto basis functions decay rapidly. It allows evaluating the smallest eigenvalues simultaneously with the comparable accuracy for all eigenvalues. The presented algorithm is applied to solve the radial Schrödinger equation with the Coulomb and the Woods–Saxon potentials. For both potentials the convergence rate is presented. After seven adaptive iterations nine-digit accuracy was obtained.     

Super-extensions of energy dependent Schrödinger operators

We consider the energy dependent super Schrödinger linear problem which is a direct generalization of the purely even, energy dependent Schrödinger equation discussed in [1]. We show that the isospectral flows of that problem possess (N+1) compatible Hamiltonian structures. We also extend a generalised factorisation approach of [2] to this case and derive a sequence ofN modifications for the 2N component systems. Then ^th such modification possesses (N–n+1) compatible Hamiltonian structures.On leave of absence from Institute of Theoretical Physics, Warsaw University, Hoza 69, PL-00-681 Warsaw, Poland (present address)     

Lagrangian formulation of the Schrödinger equation

We recast the Schrödinger equation in a new Lagrangian formulation. The equation is —i?dψ (x,t)/dt = Lψ (x,t), whereL is the Lagrangian operator. Expressions forL and ford/dt — ⊥ are derived in terms of coordinate and momentum operators.     

B-spline solver for one-electron Schrödinger equation

A numerical algorithm for solving the one-electron Schrödinger equation is presented. The algorithm is based on the Finite Element method, and the basis functions are tensor products of univariate B-splines. The application of cubic or higher order B-splines guarantees that the searched solution belongs to a continuous and one time differentiable function space, which is a desirable property in the Kohn–Sham equation context from the Density Functional Theory with pseudopotential approximation. The theoretical background of the numerical algorithm is presented, and additionally, the implementation on parallel computers with distributed memory is described. The current implementation of the algorithm uses the MPI, HYPRE and ParMETIS libraries to distribute matrices on processing units. Additionally, the LOBPCG algorithm from HYPRE library is used to solve the algebraic generalized eigenvalue problem. The proposed algorithm works for any smooth interaction potential, where the domain of the problem is a finite subspace of the ?³ space. The accuracy of the algorithm is demonstrated for a selected interaction potential. In the current stage, the algorithm can be applied to solve the linearized Kohn–Sham equation for molecular systems.     

Collapse in the nonlinear Schrödinger equation

A new class of exact solutions with a singularity at finite time (collapse) is obtained for the nonlinear Schrödinger equation.     

The fractional discrete nonlinear Schrödinger equation

We examine a fractional version of the discrete nonlinear Schrödinger (dnls) equation, where the usual discrete laplacian is replaced by a fractional discrete laplacian. This leads to the replacement of the usual nearest-neighbor interaction to a long-range intersite coupling that decreases asymptotically as a power-law. For the linear case, we compute both, the spectrum of plane waves and the mean square displacement of an initially localized excitation in closed form, in terms of regularized hypergeometric functions, as a function of the fractional exponent. In the nonlinear case, we compute numerically the low-lying nonlinear modes of the system and their stability, as a function of the fractional exponent of the discrete laplacian. The selftrapping transition threshold of an initially localized excitation shifts to lower values as the exponent is decreased and, for a fixed exponent and zero nonlinearity, the trapped fraction remains greater than zero.     

Properties of weakly collapsing solutions to the nonlinear Schrödinger equation

It is shown that one of the conditions for a weakly collapsing solution with zero energy produces an infinite number of functionals I _N identically vanishing on the regular solutions to the corresponding differential equation. On the parameter plane {A, C₁}, there are at least two singular lines. Along one of these lines (A/C₁=1/6), are located weakly collapsing solutions with zero energy. It is assumed that, along the second line (A/C₁=α_c), another family of weakly collapsing solutions with zero energy is located. In the domain of large values of the parameters C₁, α=A/C₁, there exists a domain of an intermediate asymptotic form, where the amplitude of oscillations of the function U grows in a large domain relative to the ξ coordinate.     

Comments on employing the Riesz-Feller derivative in the Schrödinger equation

In this paper, we deal with a fractional Schrödinger equation that contains the quantum Riesz-Feller derivative instead of the Laplace operator in the case of a particle moving in a potential field. In particular, this equation is solved for a free particle in terms of the Fox H-function. On the other hand, we show that from physical viewpoint, the fractional Schrödinger equation with the quantum Riesz-Feller derivative of order α, 0 < α ≤ 2 and skewness θ makes sense only if it reduces to the Laplace operator (α = 2) or to the quantum Riesz fractional derivative (θ = 0). The reason is that the quantum Riesz-Feller derivative is a Hermitian operator and possesses real eigenvalues only when α = 2 or θ = 0. We then focus on the time-independent one-dimensional fractional Schrödinger equation with the quantum Riesz derivative in the case of a particle moving in an infinite potential well. In particular, we show that the explicit formulas for the eigenvalues and eigenfunctions of the time-independent fractional Schrödinger equation that some authors recently claimed to receive cannot be valid. The problem to find right formulas is still open.