This dissertation presents results of the study on symplectic and multisymplectic numerical methods for solving linear and nonlinear Hamiltonian wave equations. The emphasis is put on the second order space and time discretizations of the linear wave, the Klein-Gordon and the sine-Gordon equations. For those equations we develop two multisymplectic (MS) integrators and compare their performance to other popular symplectic and non-symplectic numerical methods. Tools used in the linear analysis are related to the Fourier transform and consist of the dispersion relationship and the power spectrum of the numerical solution. Nonlinear analysis, in turn, is closely connected to the temporal evolution of the total energy (Hamiltonian) and can be viewed from the topological perspective as preservation of the phase space structures. Using both linear and nonlinear diagnostics we find qualitative differences between MS and non-MS methods. The first difference can be noted in simulations of the linear wave equation solved for broad spectrum Gaussian initial data. Initial wave profiles of this type immediately split into an oscillatory wave-train with the high modes traveling faster (MS schemes), or slower (non-MS methods), than the analytic group velocity. This result is confirmed by an analysis of the dispersion relationship, which also indicates improved qualitative agreement of the dispersive curves for MS methods over non-MS ones. Moreover, observations of the convergence patterns in the wave profile obtained for the sine-Gordon equation for the initial data corresponding to the double-pole soliton and the temporal evolution of the Hamiltonian functional computed for solutions obtained from different discretizations suggest a change of the geometry of the phase space. Finally, we present some theoretical considerations concerning wave action. Lagrangian formulation of linear partial differential equations (PDEs) with slowly varying solutions is capable of linking the wave action conservation law with the dispersion relationship thus suggesting the possibility to extend this connection to multisymplectic PDEs.

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/10251/38716 / Premios Extraordinarios de tesis doctorales