arXiv subjects

Marnix Van Daele

Publications and source records attributed to Marnix Van Daele.

4 recordsLinked to original sources

arXiv2014

The accurate numerical solution of the Schrödinger equation with an explicitly time-dependent Hamiltonian

We show how the highly accurate and efficient Constant Perturbation (CP) technique for steady-state Schrödinger problems can be used in the solution of time-dependent Schrödinger problems with explicitly time-dependent Hamiltonians, following a technique suggested by Ixaru in Comput. Phys. Commun. 181 (2010). By introducing a sectorwise spatial discretization using bases of accurately CP-computed eigenfunctions of carefully-chosen stationary problems, we deal with the possible highy oscillatory behaviour of the wave function while keeping the dimension of the resulting ODE system low. Also for the time-integration of the ODE system a very effective CP-based approach can be used.

math.NA↗

arXiv2014

Interpolatory quadrature rules for oscillatory integrals

In this paper we revisit some quadrature methods for highly oscillatory integrals of the form $\int_{-1}^1f(x)e^{{\rm i}ωx}dx, ω>0$. Exponentially Fitted (EF) rules depend on frequency dependent nodes which start off at the Gauss-Legendre nodes when the frequency is zero and end up at the endpoints of the integral when the frequency tends to infinity. This makes the rules well suited for small as well as for large frequencies. However, the computation of the EF nodes is expensive due to iteration and ill-conditioning. This issue can be resolved by making the connection with Filon-type rules. By introducing some $S$-shaped functions, we show how Gauss-type rules with frequency dependent nodes can be constructed, which have an optimal asymptotic rate of decay of the error with increasing frequency and which are effective also for small or moderate frequencies. These frequency-dependent nodes can also be included into Filon-Clenshaw-Curtis rules to form a class of methods which is particularly well suited to be implemented in an automatic software package.

math.NA↗

arXiv2014

Automatic computation of quantum-mechanical bound states and wavefunctions

We discuss the automatic solution of the multichannel Schrödinger equation. The proposed approach is based on the use of a CP method for which the step size is not restricted by the oscillations in the solution. Moreover, this CP method turns out to form a natural scheme for the integration of the Riccati differential equation which arises when introducing the (inverse) logarithmic derivative. A new Prüfer type mechanism which derives all the required information from the propagation of the inverse of the log-derivative, is introduced. It improves and refines the eigenvalue shooting process and implies that the user may specify the required eigenvalue by its index.

math.NA↗

arXiv2008

Efficient computation of high index Sturm-Liouville eigenvalues for problems in physics

Finding the eigenvalues of a Sturm-Liouville problem can be a computationally challenging task, especially when a large set of eigenvalues is computed, or just when particularly large eigenvalues are sought. This is a consequence of the highly oscillatory behaviour of the solutions corresponding to high eigenvalues, which forces a naive integrator to take increasingly smaller steps. We will discuss some techniques that yield uniform approximation over the whole eigenvalue spectrum and can take large steps even for high eigenvalues. In particular, we will focus on methods based on coefficient approximation which replace the coefficient functions of the Sturm-Liouville problem by simpler approximations and then solve the approximating problem. The use of (modified) Magnus or Neumann integrators allows to extend the coefficient approximation idea to higher order methods.

math.NA↗