A Lagrangian surface hopping algorithm is implemented to study the two dimensional massless Dirac equation for Graphene with an electrostatic potential, in the semiclassical regime. In this problem, the crossing of the energy levels of the system at Dirac points requires a particular treatment in the algorithm in order to describe the quantum transition—characterized by the Landau-Zener probability— between different energy levels. We first derive the Landau-Zener probability for the underlying problem, then incorporate it into the surface hopping algorithm. We also show that different asymptotic models for this problem derived in [O. Morandi, F. Schurrer, J. Phys. A:Math. Theor. 44 (2011) 265301]may give different transition probabilities. We conduct numerical experiments to compare the solutions to the Dirac equation, the surface hopping algorithm, and the asymptotic models of [O. Morandi, F. Schurrer, J. Phys. A: Math. Theor. 44 (2011) 265301].

In this paper, we present a discretization of the time-dependent Schrödinger equation based on a Magnus-Lanczos time integrator and high-order Gauss-Lobatto finite elements in space. A truncated Galerkin orthogonality is used to obtain duality-based a posteriori error estimates that address the temporal and the spatial error separately. Based on this theory, a space-time adaptive solver for the Schrödinger equation is devised. An efficient matrix-free implementation of the differential operator, suited for spectral elements, is used to enable computations for realistic configurations. We demonstrate the performance of the algorithm for the example of matter-field interaction.

We propose efficient and accurate numerical methods for computing the ground state and dynamics of the dipolar Bose-Einstein condensates utilising a newly developed dipole-dipole interaction (DDI) solver that is implemented with the non-uniform fast Fourier transform (NUFFT) algorithm. We begin with the three-dimensional (3D) Gross-Pitaevskii equation (GPE) with a DDI term and present the corresponding two-dimensional (2D) model under a strongly anisotropic confining potential. Different from existing methods, the NUFFT based DDI solver removes the singularity by adopting the spherical/polar coordinates in the Fourier space in 3D/2D, respectively, thus it can achieve spectral accuracy in space and simultaneously maintain high efficiency by making full use of FFT and NUFFT whenever it is necessary and/or needed. Then, we incorporate this solver into existing successful methods for computing the ground state and dynamics of GPE with a DDI for dipolar BEC. Extensive numerical comparisons with existing methods are carried out for computing the DDI, ground states and dynamics of the dipolar BEC. Numerical results show that our new methods outperform existing methods in terms of both accuracy and efficiency.

Applicability of Feynman path integral approach to numerical simulations of quantum dynamics of an electron in real time domain is examined. Coherent quantum dynamics is demonstrated with one dimensional test cases (quantum dot models) and performance of the Trotter kernel as compared with the exact kernels is tested. Also, a novel approach for finding the ground state and other stationary sates is presented. This is based on the incoherent propagation in real time. For both approaches the Monte Carlo grid and sampling are tested and compared with regular grids and sampling. We asses the numerical prerequisites for all of the above.

Based on the numerical evidences, an analytical expression of the Dirichlet-to-Neumann mapping in the form of infinite product was first conjectured for the one-dimensional characteristic Schrödinger equation with a sinusoidal potential in [Commun. Comput. Phys., 3(3): 641-658, 2008]. It was later extended for the general second-order characteristic elliptic equations with symmetric periodic coefficients in [J. Comp. Phys., 227: 6877-6894, 2008]. In this paper, we present a proof for this Dirichlet-to-Neumann mapping.

We study the computation of ground states and time dependent solutions of the Schrödinger-Poisson system (SPS) on a bounded domain in 2D (i.e. in two space dimensions). On a disc-shaped domain, we derive exact artificial boundary conditions for the Poisson potential based on truncated Fourier series expansion in θ, and propose a second order finite difference scheme to solve the r-variable ODEs of the Fourier coefficients. The Poisson potential can be solved within (MNlogN) arithmetic operations where M,N are the number of grid points in r-direction and the Fourier bases. Combined with the Poisson solver, a backward Euler and a semi-implicit/leap-frog method are proposed to compute the ground state and dynamics respectively. Numerical results are shown to confirm the accuracy and efficiency. Also we make it clear that backward Euler sine pseudospectral (BESP) method in [33] can not be applied to 2D SPS simulation.

A globally hyperbolic moment system upto arbitrary order for the Wigner equation was derived in [6]. For numerically solving the high order hyperbolic moment system therein, we in this paper develop a preliminary numerical method for this system following the NRxx method recently proposed in [8], to validate the moment system of the Wigner equation. The method developed can keep both mass and momentum conserved, and the variation of the total energy under control though it is not strictly conservative. We systematically study the numerical convergence of the solution to the moment system both in the size of spatial mesh and in the order of the moment expansion, and the convergence of the numerical solution of the moment system to the numerical solution of the Wigner equation using the discrete velocity method. The numerical results indicate that the high order moment system in [6] is a valid model for the Wigner equation, and the proposed numerical method for the moment system is quite promising to carry out the simulation of the Wigner equation.

We study compact finite difference methods for the Schrodinger-Poisson equation in a bounded domain and establish their optimal error estimates under proper regularity assumptions on wave function and external potential V(x). The Crank-Nicolson compact finite difference method and the semi-implicit compact finite difference method are both of order Ҩ(h4 + τ2) in discrete l2,H1 and l∞ norms with mesh size h and time step t. For the errors ofcompact finite difference approximation to the second derivative andPoisson potential are nonlocal, thus besides the standard energy method and mathematical induction method, the key technique in analysisis to estimate the nonlocal approximation errors in discrete l∞ and H1 norm by discrete maximum principle of elliptic equation and properties of some related matrix. Also some useful inequalities are established in this paper. Finally, extensive numerical re-sults are reported to support our error estimates of the numerical methods.

In this paper, we prove existence and uniqueness results for the ground states of the coupled Gross-Pitaevskii equations for describing two-component Bose-Einstein condensates with an internal atomic Josephson junction, and obtain the limiting behavior of the ground states with large parameters. Efficient and accurate numerical methods based on continuous normalized gradient flow and gradient flow with discrete normalization are presented, for computing the ground states numerically. A modified backward Euler finite difference scheme is proposed to discretize the gradient flows. Numerical results are reported, to demonstrate the efficiency and accuracy of the numerical methods and show the rich phenomena of the ground sates in the problem.

Let $H$ be the discrete Schrödinger operator

$$Hu(n):=u(n-1)+u(n+1)+v(n)u(n),\quad u(0)=0$$

acting on $l^2 (\mathbb{Z}^+)$, where the potential $v$ is real-valued and $v(n) \to 0$ as $n \to \infty$. Let <formula form="inline" disc="math" id="frm007"><formtex notation="AMSTeX">$P$ be the orthogonal projection onto a closed linear subspace $\Lambda \subset l^2 (\mathbb{Z}^+)$. In a recent paper E. B. Davies defines the second order spectrum ${\rm Spec}_2(H, \Lambda)$ of $H$ relative to $\Lambda$ as the set of $z \in \mathbb{C}$ such that the restriction to $\Lambda$ of the operator $P(H - z)^2P$ is not invertible within the space $\Lambda$. The purpose of this article is to investigate properties of ${\rm Spec}_2(H, \Lambda)$ when $\Lambda$ is large but finite dimensional. We explore in particular the connection between this set and the spectrum of $H$. Our main result provides sharp bounds in terms of the potential $v$ for the asymptotic behaviour of ${\rm Spec}_2(H, \Lambda)$ as $\Lambda$ increases towards $l^2(\mathbb{Z}^+)$.