ABC Method and Fractional Momentum Layer for the FDTD Method to Solve the Schrödinger Equation on Unbounded Domains

The finite­difference time­domain (FDTD) method and its generalized variant (G­FDTD) are efficient numerical tools for solving the linear and nonlinear Schrödinger equations because not only are they explicit, allowing parallelization, but they also provide high­order accuracy with relatively inexpensive computational costs. In addition, the G­FDTD method has a relaxed stability condition when compared to the original FDTD method. It is important to note that the existing simulations of the G­FDTD scheme employed analytical solutions to obtain function values at the points along the boundary; however, in simulations for which the analytical solution is unknown, theoretical approximations for values at points along the boundary are desperately needed. Hence, the objective of this dissertation research is to develop absorbing boundary conditions (ABCs) so that the G­FDTD method can be used to solve the nonlinear Schrödinger equation when the analytical solution is unknown. To create the ABCs for the nonlinear Schrödinger equation, we initially determine the associated Engquist­Majda one­way wave equations and then proceed to develop a finite difference scheme for them. These ABCs are made to be adaptive using a windowed Fourier transform to estimate a value of the wavenumber of the carrier wave. These ABCs were tested using the nonlinear Schrödinger equation for 1D and 2D soliton propagation as well as Gaussian packet collision and dipole radiation. Results show that these ABCs perform well, but they have three key limitations. First, there are inherent reflections at the interface of the interior and boundary domains due to the different schemes used the two regions; second, to use the ABCs, one needs to estimate a value for the carrier wavenumber and poor estimates can cause even more reflection at the interface; and finally, the ABCs require different schemes in different regions of the boundary, and this domain decomposition makes the ABCs tedious both to develop and to implement. To address these limitations for the FDTD method, we employ the fractional­order derivative concept to unify the Schrödinger equation with its one­way wave equation over an interval where the fractional order is allowed to vary. Through careful construction of a variable­order fractional momentum operator, outgoing waves may enter the fractionalorder region with little to no reflection and, inside this region, any reflected portions of the wave will decay exponentially with time. The fractional momentum operator is then used to create a fractional­order FDTD scheme. Importantly, this single scheme can be used for the entire computational domain, and the scheme smooths the abrupt transition between the FDTD method and the ABCs. Furthermore, the fractional FDTD scheme relaxes the precision needed for the estimated carrier wavenumber. This fractional FDTD scheme is tested for both the linear and nonlinear Schrödinger equations. Example cases include a 1D Gaussian packet scattering off of a potential, a 1D soliton propagating to the right, as well as 2D soliton propagation, and the collision of Gaussian packets. Results show that the fractional FDTD method outperforms the FDTD method with ABCs

06391 Abstracts Collection -- Algorithms and Complexity for Continuous Problems

From 24.09.06 to 29.09.06, the Dagstuhl Seminar 06391 ``Algorithms and Complexity for Continuous Problems\u27\u27 was held in the International Conference and Research Center (IBFI), Schloss Dagstuhl. During the seminar, participants presented their current research, and ongoing work and open problems were discussed. Abstracts of the presentations given during the seminar are put together in this paper. The first section describes the seminar topics and goals in general. Links to extended abstracts or full papers are provided, if available

Geometric Integrators for Schrödinger Equations

The celebrated Schrödinger equation is the key to understanding the dynamics of quantum mechanical particles and comes in a variety of forms. Its numerical solution poses numerous challenges, some of which are addressed in this work. Arguably the most important problem in quantum mechanics is the so-called harmonic oscillator due to its good approximation properties for trapping potentials. In Chapter 2, an algebraic correspondence-technique is introduced and applied to construct efficient splitting algorithms, based solely on fast Fourier transforms, which solve quadratic potentials in any number of dimensions exactly - including the important case of rotating particles and non-autonomous trappings after averaging by Magnus expansions. The results are shown to transfer smoothly to the Gross-Pitaevskii equation in Chapter 3. Additionally, the notion of modified nonlinear potentials is introduced and it is shown how to efficiently compute them using Fourier transforms. It is shown how to apply complex coefficient splittings to this nonlinear equation and numerical results corroborate the findings. In the semiclassical limit, the evolution operator becomes highly oscillatory and standard splitting methods suffer from exponentially increasing complexity when raising the order of the method. Algorithms with only quadratic order-dependence of the computational cost are found using the Zassenhaus algorithm. In contrast to classical splittings, special commutators are allowed to appear in the exponents. By construction, they are rapidly decreasing in size with the semiclassical parameter and can be exponentiated using only a few Lanczos iterations. For completeness, an alternative technique based on Hagedorn wavepackets is revisited and interpreted in the light of Magnus expansions and minor improvements are suggested. In the presence of explicit time-dependencies in the semiclassical Hamiltonian, the Zassenhaus algorithm requires a special initiation step. Distinguishing the case of smooth and fast frequencies, it is shown how to adapt the mechanism to obtain an efficiently computable decomposition of an effective Hamiltonian that has been obtained after Magnus expansion, without having to resolve the oscillations by taking a prohibitively small time-step. Chapter 5 considers the Schrödinger eigenvalue problem which can be formulated as an initial value problem after a Wick-rotating the Schrödinger equation to imaginary time. The elliptic nature of the evolution operator restricts standard splittings to low order, ¿ < 3, because of the unavoidable appearance of negative fractional timesteps that correspond to the ill-posed integration backwards in time. The inclusion of modified potentials lifts the order barrier up to ¿ < 5. Both restrictions can be circumvented using complex fractional time-steps with positive real part and sixthorder methods optimized for near-integrable Hamiltonians are presented. Conclusions and pointers to further research are detailed in Chapter 6, with a special focus on optimal quantum control.Bader, PK. (2014). Geometric Integrators for Schrödinger Equations [Tesis doctoral]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/38716TESISPremios Extraordinarios de tesis doctorale

Numerical simulation of quantum waveguides

This chapter is a review of the research of the authors from the last decade and focuses on the mathematical analysis of the Schrödinger model for nano-scale semiconductor devices. We discuss transparent boundary conditions (TBCs) for the time-dependent Schrödinger equation on a two dimensional domain. First we derive the two dimensional discrete TBCs in conjunction with a conservative Crank-Nicolson-type finite difference scheme and a compact nine-point scheme. For this difference equations we derive discrete transparent boundary conditions (DTBCs) in order to get highly accurate solutions for open boundary problems. The presented discrete boundary-valued problem is unconditionally stable and completely reflection-free at the boundary. Then, since the DTBCs for the Schrödinger equation include a convolution w.r.t. time with a weakly decaying kernel, we construct approximate DTBCs with a kernel having the form of a finite sum of exponentials, which can be efficiently evaluated by recursion. In several numerical tests we illustrate the perfect absorption of outgoing waves independent of their impact angle at the boundary, the stability, and efficiency of the proposed method. Finally, we apply inhomogeneous DTBCs to the transient simulation of quantum waveguides with a prescribed electron inflow

Book of Abstracts

USPCAPESFAPESPCNPqINCTMatICMC Summer Meeting on Differentail Equations.\ud São Carlos, Brasil. 3-7 february 2014

Numerical study of ergodicity for the overdamped Generalized Langevin Equation with fractional noise

The Generalized Langevin Equation, in history, arises as a natural fix for the rather traditional Langevin equation when the random force is no longer memoryless. It has been proved that with fractional Gaussian noise (fGn) mostly considered by biologists, the overdamped Generalized Langevin equation satisfying fluctuation-dissipation theorem can be written as a fractional stochastic differential equation (FSDE). While the ergodicity is clear for linear forces, it remains less transparent for nonlinear forces. In this work, we present both a direct and a fast algorithm respectively to this FSDE model. The strong orders of convergence are proved for both schemes, where the role of the memory effects can be clearly observed. We verify the convergence theorems using linear forces, and then present the ergodicity study of the double well potentials in both 1D and 2D setups