We investigate the simulations of the the Schrödinger equation using the onedimensional quantum lattice Boltzmann (QLB) scheme and the irregular behaviour of solution. We isolate error due to approximation of the Schrödinger solution with the non-relativistic limit of the Dirac equation and numerical error in solving the Dirac equation. Detailed analysis of the original scheme showed it to be first order accurate. By discretizing the Dirac equation consistently on both sides we derive a second order accurate QLB scheme with the same evolution algorithm as the original and requiring only a one-time unitary transformation of the initial conditions and final output. We show that initializing the scheme in a way that is consistent with the non-relativistic limit supresses the oscillations around the Schrödinger solution. However, we find the QLB scheme better suited to simulation of relativistic quantum systems governed by the Dirac equation and apply it to the Klein paradox. We reproduce the quantum tunnelling results of previous research and show second order convergence to the theoretical wave packet transmission probability. After identifying and correcting the error in the multidimensional extension of the original QLB scheme that produced asymmetric solutions, we expand our second order QLB scheme to multiple dimensions. Next we use the QLB scheme to simulate Klein tunnelling of massless charge carriers in graphene, compare with theoretical solutions and study the dependence of charge transmission on the incidence angle, wave packet and potential barrier shape. To do this we derive a representation of the Dirac-like equation governing charge carriers in graphene for the one-dimensional QLB scheme, and derive a two-dimensional second order graphene QLB scheme for more accurate simulation of wave packets. We demonstrate charge confinement in a graphene device using a configuration of multiple smooth potential barriers, thereby achieving a high ratio of on/off current with potential application in graphene field effect transistors for logic devices. To allow simulation in magnetic or pseudo-magnetic fields created by deformation of graphene, we expand the scheme to include vector potentials. In addition, we derive QLB schemes for bilayer graphene and the non-linear Dirac equation governing Bose-Einstein condensates in hexagonal optical lattices.

Le sujet de cette thèse est l’étude de certaines équations de physique mathématique. Dans un premier temps, on étudie les résonances et la fonction de décalage spectral pour les opérateurs de Dirac semi-classique et de Schrödinger magnétique en dimension 3. On dé?nit les résonances comme des valeurs propres d’un opérateur non-autoadjoint obtenu par distortion complexe. Pour l’opérateur de Dirac, on majore le nombre de résonances par O(h-3) où h ? 0 est le paramètre semi-classique. Dans le cas de Schrödinger magnétique, l’opérateur de référence génère des valeurs propres de multipli- cité in?nie plongées dans le spectre continu. Dans une couronne centrée en une de ces valeurs propres et de rayons (r, 2r), on établit une borne supérieure, quand r ? 0, du nombre de résonances. Une approximation de type Breit-Wigner de la dérivée de la fonction de décalage spectral en fonction des résonances et une formule de trace locale sont obtenues pour ces deux opérateurs. De plus, on prouve une formule asymptotique de Weyl pour la fonction de décalage spectral pour l’opérateur de Dirac avec un potentiel électro-magnétique. Dans un deuxième temps, on s’intéresse à l’opérateur de Dirac semi-classique en dimension 1 avec un potentiel ayant des limites constantes mais pas nécessairement les mêmes à ±8. En utilisant la méthode BKW complexe, on construit des solutions analytiques de l’opérateur de Dirac. On étudie la théorie de la di?usion en fonction des solutions entrantes et sortantes. On obtient une asymptotique semi-classique de la matrice de di?usion dans di?érents cas, notamment dans le cas où le paradoxe de Klein apparaît. Le calcul des valeurs propres et des résonances est aussi traité pour l’opérateur de Dirac semi-classique unidimensionnel. / In this thesis, we consider equations of mathematical physics. First, we study the reso- nances and the spectral shift function for the semi-classical Dirac operator and the magnetic Schrö- dinger operator in three dimensions. We de?ne the resonances as the eigenvalues of a non-selfadjoint operator obtained by complex distortion. For the Dirac operator, we establish an upper bound O(h-3), as the semi-classical parameter h tends to 0, for the number of resonances. In the Schrödinger magne- tic case, the reference operator has in?nitely many eigenvalues of in?nite multiplicity embedded in its continuous spectrum. In a ring centered at one of this eigenvalues with radiuses (r, 2r), we establish an upper bound, as r tends to 0, of the number of the resonances. A Breit-Wigner approximation formula for the derivative of the spectral shift function related to the resonances and a local trace formula are obtained for the considered operators. Moreover, we prove a Weyl-type asymptotic of the SSF for the Dirac operator with an electro-magnetic potential. Secondly, we consider the semi-classical Dirac ope- rator on R with potential having constant limits, not necessarily the same at ±8. Using the complex WKB method, we construct analytic solutions for the Dirac operator. We study the scattering theory in terms of incoming and outgoing solutions. We obtain an asymptotic expansion, with respect to the semi-classical parameter h, of the scattering matrix in di?erent cases, in particular, in the case when the Klein paradox occurs. Quantization conditions for the resonances and for the eigenvalues of the one-dimensional Dirac operator are also obtained.