FESSDE 2.2: A new version of a program for the finite-element solution of the coupled-channel Schrödinger equation using high-order accuracy approximations

1998 ◽  
Vol 115 (1) ◽  
pp. 90-92 ◽  
Author(s):  
A.G. Abrashkevich ◽  
D.G. Abrashkevich ◽  
M.S. Kaschiev ◽  
I.V. Puzynin
2013 ◽  
Vol 12 (06) ◽  
pp. 1340001 ◽  
Author(s):  
ANDRÉ D. BANDRAUK ◽  
HUIZHONG LU

The time-dependent Schrödinger Equation (TDSE) is a parabolic partial differential equation (PDE) comparable to a diffusion equation but with imaginary time. Due to its first order time derivative, exponential integrators or propagators are natural methods to describe evolution in time of the TDSE, both for time-independent and time-dependent potentials. Two splitting methods based on Fer and/or Magnus expansions allow for developing unitary factorizations of exponentials with different accuracies in the time step △t. The unitary factorization of exponentials to high order accuracy depends on commutators of kinetic energy operators with potentials. Fourth-order accuracy propagators can involve negative or complex time steps, or real time steps only but with gradients of potentials, i.e. forces. Extending the propagators of TDSE's to imaginary time allows to also apply these methods to classical many-body dynamics, and quantum statistical mechanics of molecular systems.


Author(s):  
Lonny L. Thompson ◽  
Prapot Kunthong

A difficulty of the standard Galerkin finite element method has been the ability to accurately resolve oscillating wave solutions at higher frequencies. Many alternative methods have been developed including high-order methods, stabilized Galerkin methods, multi-scale variational methods, and other wave-based discretization methods. In this work, consistent residuals, both in the form of least-squares and gradient least-squares are linearly combined and added to the Galerkin variational Helmholtz equation to form a new generalized Galerkin least-squares method (GGLS). By allowing the stabilization parameters to vary spatially within each element, we are able to select optimal parameters which reduce dispersion error for all wave directions from second-order to fourth-order in nondimensional wavenumber; a substantial improvement over standard Galerkin elements. Furthermore, the stabilization parameters are frequency independent, and thus can be used for both time-harmonic solutions to the Helmholtz equation as well as direct time-integration of the wave equation, and eigenfrequency/eigenmodes analysis. Since the variational framework preserves consistency, high-order accuracy is maintained in the presence of source terms. In the case of homogeneous source terms, we show that our consistent variational framework is equivalent to integrating the underlying stiffness and mass matrices with optimally selected numerical quadrature rules. Optimal GGLS stabilization parameters and equivalent quadrature rules are determined for several element types including: bilinear quadrilateral, linear triangle, and linear tetrahedral elements. Numerical examples on unstructured meshes validate the expected high-order accuracy.


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