Multi-symplectic splitting method for the coupled nonlinear Schrödinger equation

In this paper, we propose a multi-symplectic splitting method to solve the coupled nonlinear Schrödinger (CNLS) equation by using the idea of splitting the multi-symplectic partial differential equation (PDE). Numerical experiments show that the proposed method can simulate the propagation and collision of solitons well. The corresponding errors in global energy and momentum are also presented to show the good preservation property of the proposed method during long-time numerical calculation.     

Fourier transform on sparse grids: Code design and the time dependent Schrödinger equation

The pseudo-spectral method together with a Strang-splitting are well suited for the discretization of the time-dependent Schrödinger equation with smooth potential. The curse of dimensionality limits this approach to low dimensions, if we stick to full grids. Theoretically, sparse grids allow accurate computations in (moderately) higher dimensions, provided that we supply an efficient Fourier transform. Motivated by this application, the design of the Fourier transform on sparse grids in multiple dimensions is described in detail. The focus of this presentation is on issues of flexible implementation and numerical studies of the convergence.     

Multi-symplectic wavelet collocation method for the nonlinear Schrödinger equation and the Camassa–Holm equation

In this paper, we develop a novel multi-symplectic wavelet collocation method for solving multi-symplectic Hamiltonian system with periodic boundary conditions. Based on the autocorrelation function of Daubechies scaling functions, collocation method is conducted for the spatial discretization. The obtained semi-discrete system is proved to have semi-discrete multi-symplectic conservation laws and semi-discrete energy conservation laws. Then, appropriate symplectic scheme is applied for time integration, which leads to full-discrete multi-symplectic conservation laws. Numerical experiments for the nonlinear Schrödinger equation and Camassa–Holm equation show the high accuracy, effectiveness and good conservation properties of the proposed method.     

Fast LP method for the Schrödinger equation

The LP and CP methods are two versions of the piecewise perturbation methods to solve the Schrödinger equation. On each step the potential function is approximated by a constant (for CP) or by a linear function (for LP) and the deviation of the true potential from this approximation is treated by the perturbation theory.This paper is based on the idea that an LP algorithm can be made faster if expressed in a CP-like form. We obtain a version of order 12 whose two main ingredients are a new set of formulae for the computation of the zeroth-order solution which replaces the use of the Airy functions, and a convenient way of expressing the formulae for the perturbation corrections. Tests on a set of eigenvalue problems with a very big number of eigenvalues show that the proposed algorithm competes very well with a CP version of the same order and is by one order of magnitude faster than the LP algorithms existing in the literature. We also formulate a new technique for the step width adjustment and bring some new elements for a better understanding of the energy dependence of the error for the piecewise perturbation methods.     

Numerical solution of coupled nonlinear Schrödinger equation by Galerkin method

The coupled nonlinear Schrödinger equation models several interesting physical phenomena presents a model equation for optical fiber with linear birefringence. In this paper we derive a finite element scheme to solve this equation, we test this method for stability and accuracy, many numerical tests have been conducted. The scheme is quite accurate and describe the interaction picture clearly.     

Accurate evaluation of divided differences for polynomial interpolation of exponential propagators

In this paper, we propose an approach to the computation of more accurate divided differences for the interpolation in the Newton form of the matrix exponential propagator φ(hA)v, φ (z) = (e ^z − 1)/z. In this way, it is possible to approximate φ (hA)v with larger time step size h than with traditionally computed divided differences, as confirmed by numerical examples. The technique can be also extended to “higher” order φ _k functions, k≥0.     

Comparison of some special optimized fourth-order Runge-Kutta methods for the numerical solution of the Schrödinger equation

A new fourth-order explicit Runge-Kutta method based on an approach of Simos is developed in this paper. Numerical experiments reveal that the new method is much more efficient than other special tuned RK methods and the Numerov method for the numerical solution of the radial Schrödinger equation for large energies. An error analysis is made and the asymptotic expressions of the local errors for large energies explain the numerical results in the case of the resonance problem.     

Solitary wave solutions for a higher order nonlinear Schrödinger equation

We consider a higher order nonlinear Schrödinger equation with third- and fourth-order dispersions, cubic–quintic nonlinearities, self steepening, and self-frequency shift effects. This model governs the propagation of femtosecond light pulses in optical fibers. In this paper, we investigate general analytic solitary wave solutions and derive explicit bright and dark solitons for the considered model. The derived analytical dark and bright wave solutions are expressed in terms of the model coefficients. These exact solutions are useful to understand the mechanism of the complicated nonlinear physical phenomena which are related to wave propagation in a higher-order nonlinear and dispersive Schrödinger system.     

Pentadiagonal alternating-direction-implicit finite-difference time-domain method for two-dimensional Schrödinger equation

In this paper, we have proposed a pentadiagonal alternating-direction-implicit (Penta-ADI) finite-difference time-domain (FDTD) method for the two-dimensional Schrödinger equation. Through the separation of complex wave function into real and imaginary parts, a pentadiagonal system of equations for the ADI method is obtained, which results in our Penta-ADI method. The Penta-ADI method is further simplified into pentadiagonal fundamental ADI (Penta-FADI) method, which has matrix-operator-free right-hand-sides (RHS), leading to the simplest and most concise update equations. As the Penta-FADI method involves five stencils in the left-hand-sides (LHS) of the pentadiagonal update equations, special treatments that are required for the implementation of the Dirichlet’s boundary conditions will be discussed. Using the Penta-FADI method, a significantly higher efficiency gain can be achieved over the conventional Tri-ADI method, which involves a tridiagonal system of equations.     

A semi-explicit multi-symplectic splitting scheme for a 3-coupled nonlinear Schrödinger equation

In this paper, we mainly propose an efficient semi-explicit multi-symplectic splitting scheme to solve a 3-coupled nonlinear Schrödinger (3-CNLS) equation. Based on its multi-symplectic formulation, the 3-CNLS equation can be split into one linear multi-symplectic subsystem and one nonlinear infinite-dimensional Hamiltonian subsystem. For the linear subsystem, the multi-symplectic Fourier pseudospectral method and symplectic Euler method are employed in spatial and temporal discretizations, respectively. For the nonlinear subsystem, the mid-point symplectic scheme is used. Numerical experiments for the unstable plane waves show the effectiveness of the proposed method during long-time numerical calculation.     

Traveling-wave solutions for a discrete Burgers equation with nonlinear diffusion

We construct a nonstandard finite difference (NSFD) scheme for a Burgers type partial differential equation (PDE) for which the diffusion coefficient has a linear dependence on the dependent variable. After a study of this PDE's traveling-wave solutions, we examine the corresponding properties of the NSFD construction. Our work demonstrates the dynamic consistency of the discretization.     

New numerical method for the eigenvalue problem of the 2D Schrödinger equation

The method consists in a flexible transformation of the 2D problem into a set of 1D single and coupled channel problems. This set of problems is then solved numerically by some highly tuned codes. By choosing codes based on CP methods and formulating an ad-hoc shooting procedure for the localization of the eigenenergies we obtain a version which is very efficient for speed and memory requirements. Extension of the method to more dimensions is also possible.     

Accurate basis set by the CIP method for the solutions of the Schrödinger equation

In this paper, we propose a basis set approach by the Constrained Interpolation Profile (CIP) method for the calculation of bound and continuum wave functions of the Schrödinger equation. This method uses a simple polynomial basis set that is easily extendable to any desired higher-order accuracy. The interpolating profile is chosen so that the subgrid scale solution approaches the local real solution by the constraints from the spatial derivative of the original equation. Thus the solution even on the subgrid scale becomes consistent with the master equation. By increasing the order of the polynomial, this solution quickly converges. The method is tested on the one-dimensional Schrödinger equation and is proven to give solutions a few orders of magnitude higher in accuracy than conventional methods for the lower-lying eigenstates. The method is straightforwardly applicable to various types of partial differential equations.     

An efficient and accurate quantum lattice-gas model for the many-body Schrödinger wave equation

Presented is quantum lattice-gas model for simulating the time-dependent evolution of a many-body quantum mechanical system of particles governed by the non-relativistic Schrödinger wave equation with an external scalar potential. A variety of computational demonstrations are given where the numerical predictions are compared with exact analytical solutions. In all cases, the model results accurately agree with the analytical predictions and we show that the model's error is second order in the temporal discretization and fourth order in the spatial discretization. The difficult problem of simulating a system of fermionic particles is also treated and a general computational formulation of this problem is given. For pedagogical purposes, the two-particle case is presented and the numerical dispersion of the simulated wave packets is compared with the analytical solutions.     

An algebraic method for Schrödinger equations in quaternionic quantum mechanics

In the study of theory and numerical computations of quaternionic quantum mechanics and quantum chemistry, one of the most important tasks is to solve the Schrödinger equation with A an anti-self-adjoint real quaternion matrix, and |f〉 an eigenstate to A. The quaternionic Schrödinger equation plays an important role in quaternionic quantum mechanics, and it is known that the study of the quaternionic Schrödinger equation is reduced to the study of quaternionic eigen-equation Aα=αλ with A an anti-self-adjoint real quaternion matrix (time-independent). This paper, by means of complex representation of quaternion matrices, introduces concepts of norms of quaternion matrices, studies the problems of quaternionic Least Squares eigenproblem, and give a practical algebraic technique of computing approximate eigenvalues and eigenvectors of a quaternion matrix in quaternionic quantum mechanics.     

ALTDSE: An Arnoldi–Lanczos program to solve the time-dependent Schrödinger equation

We describe a general ab initio and non-perturbative method to solve the time-dependent Schrödinger equation (TDSE) for the interaction of a strong attosecond laser pulse with a general atom. While the field-free Hamiltonian and the dipole matrices may be generated using an arbitrary primitive basis, they are assumed to have been transformed to the eigenbasis of the problem before the solution of the TDSE is propagated in time using the Arnoldi–Lanczos method. Probabilities for survival of the ground state, excitation, and single ionization can be extracted from the propagated wavefunction.

Program summary

Program title: ALTDSECatalogue identifier: AEDM_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDM_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 2154No. of bytes in distributed program, including test data, etc.: 30 827Distribution format: tar.gzProgramming language: Fortran 95. [A Fortran 2003 call to “flush” is used to simplify monitoring the output file during execution. If this function is not available, these statements should be commented out.].Computer: Shared-memory machinesOperating system: Linux, OpenMPHas the code been vectorized or parallelized?: YesRAM: Several Gb, depending on matrix size and number of processorsSupplementary material: To facilitate the execution of the program, Hamiltonian field-free and dipole matrix files are provided.Classification: 2.5External routines: LAPACK, BLASNature of problem: We describe a computer program for a general ab initio and non-perturbative method to solve the time-dependent Schrödinger equation (TDSE) for the interaction of a strong attosecond laser pulse with a general atom [1,2]. The probabilities for survival of the initial state, excitation of discrete states, and single ionization due to multi-photon processes can be obtained.Solution method: The solution of the TDSE is propagated in time using the Arnoldi–Lanczos method. The field-free Hamiltonian and the dipole matrices, originally generated in an arbitrary basis (e.g., the flexible B-spline R-matrix (BSR) method with non-orthogonal orbitals [3]), must be provided in the eigenbasis of the problem as input.Restrictions: The present program is restricted to a ¹S^e initial state and linearly polarized light. This is the most common situation experimentally, but a generalization is straightforward.Running time: Several hours, depending on the number of threads used.References: [1] X. Guan, O. Zatsarinny, K. Bartschat, B.I. Schneider, J. Feist, C.J. Noble, Phys. Rev. A 76 (2007) 053411. [2] X. Guan, C.J. Noble, O. Zatsarinny, K. Bartschat, B.I. Schneider, Phys. Rev. A 78 (2008) 053402. [3] O. Zatsarinny, Comput. Phys. Comm. 174 (2006) 273.     

A Chebyshev pseudospectral multidomain method for the soliton solution of coupled nonlinear Schrödinger equations

The collision of solitary waves is an important problem in both physics and applied mathematics. In this paper, we study the solution of coupled nonlinear Schrödinger equations based on pseudospectral collocation method with domain decomposition algorithm for approximating the spatial variable. The problem is converted to a system of nonlinear ordinary differential equations which will be integrated in time by explicit Runge–Kutta method of order four. The multidomain scheme has much better stability properties than the single domain. Thus this permits using much larger step size for the time integration which fulfills stability restrictions. The proposed scheme reduces the effects of round-of-error for the Chebyshev collocation and also uses less memory without sacrificing the accuracy. The numerical experiments are presented which show the multidomain pseudospectral method has excellent long-time numerical behavior and preserves energy conservation property.