The self-consistent quantum-electrostatic problem in strongly non-linear regime

The self-consistent quantum-electrostatic (also known as Poisson-Schr\"odinger) problem is notoriously difficult in situations where the density of states varies rapidly with energy. At low temperatures, these fluctuations make the problem highly non-linear which renders iterative schemes deeply unstable. We present a stable algorithm that provides a solution to this problem with controlled accuracy. The technique is intrinsically convergent including in highly non-linear regimes. We illustrate our approach with (i) a calculation of the compressible and incompressible stripes in the integer quantum Hall regime and (ii) a calculation of the differential conductance of a quantum point contact geometry. Our technique provides a viable route for the predictive modeling of the transport properties of quantum nanoelectronics devices.Comment: 28 pages. 14 figures. Added solution to a potential failure mode of the algorith

A uniformly accurate (UA) multiscale time integrator pseudospectral method for the Dirac equation in the nonrelativistic limit regime

We propose and rigourously analyze a multiscale time integrator Fourier pseudospectral (MTI-FP) method for the Dirac equation with a dimensionless parameter $\varepsilon\in(0,1]$ which is inversely proportional to the speed of light. In the nonrelativistic limit regime, i.e. $0<\varepsilon\ll 1$, the solution exhibits highly oscillatory propagating waves with wavelength $O(\varepsilon^2)$ and $O(1)$ in time and space, respectively. Due to the rapid temporal oscillation, it is quite challenging in designing and analyzing numerical methods with uniform error bounds in $\varepsilon\in(0,1]$. We present the MTI-FP method based on properly adopting a multiscale decomposition of the solution of the Dirac equation and applying the exponential wave integrator with appropriate numerical quadratures. By a careful study of the error propagation and using the energy method, we establish two independent error estimates via two different mathematical approaches as $h^{m_0}+\frac{\tau^2}{\varepsilon^2}$ and $h^{m_0}+\tau^2+\varepsilon^2$, where $h$ is the mesh size, $\tau$ is the time step and $m_0$ depends on the regularity of the solution. These two error bounds immediately imply that the MTI-FP method converges uniformly and optimally in space with exponential convergence rate if the solution is smooth, and uniformly in time with linear convergence rate at $O(\tau)$ for all $\varepsilon\in(0,1]$ and optimally with quadratic convergence rate at $O(\tau^2)$ in the regimes when either $\varepsilon=O(1)$ or $0<\varepsilon\lesssim \tau$. Numerical results are reported to demonstrate that our error estimates are optimal and sharp. Finally, the MTI-FP method is applied to study numerically the convergence rates of the solution of the Dirac equation to those of its limiting models when $\varepsilon\to0^+$.Comment: 25 pages, 1 figur

The Landau-Zener transition and the surface hopping method for the 2D Dirac equation for graphene

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. Sch{\"u}rrer, J. Phys. A: Math. Theor. 44 (2011)] 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. Sch{\"u}rrer, J. Phys. A: Math. Theor. 44 (2011)]

Numerical methods and comparison for the Dirac equation in the nonrelativistic limit regime

We analyze rigorously error estimates and compare numerically spatial/temporal resolution of various numerical methods for the discretization of the Dirac equation in the nonrelativistic limit regime, involving a small dimensionless parameter $0<\varepsilon\ll 1$ which is inversely proportional to the speed of light. In this limit regime, the solution is highly oscillatory in time, i.e. there are propagating waves with wavelength $O(\varepsilon^2)$ and $O(1)$ in time and space, respectively. We begin with several frequently used finite difference time domain (FDTD) methods and obtain rigorously their error estimates in the nonrelativistic limit regime by paying particular attention to how error bounds depend explicitly on mesh size $h$ and time step $\tau$ as well as the small parameter $\varepsilon$. Based on the error bounds, in order to obtain `correct' numerical solutions in the nonrelativistic limit regime, i.e. $0<\varepsilon\ll 1$, the FDTD methods share the same $\varepsilon$-scalability on time step: $\tau=O(\varepsilon^3)$. Then we propose and analyze two numerical methods for the discretization of the Dirac equation by using the Fourier spectral discretization for spatial derivatives combined with the exponential wave integrator and time-splitting technique for temporal derivatives, respectively. Rigorous error bounds for the two numerical methods show that their $\varepsilon$-scalability on time step is improved to $\tau=O(\varepsilon^2)$ when $0<\varepsilon\ll 1$. Extensive numerical results are reported to support our error estimates.Comment: 34 pages, 2 figures. arXiv admin note: substantial text overlap with arXiv:1511.0119

Modeling and Numerics for Two Partial Differential Equation Systems Arising From Nanoscale Physics

The mathematical field of analysis of partial differential equations has undergone rapid changes in recent years. Consistent improvement of mathematical computation allows more and more questions to be addressed in the form of numerical simulations. At the same time, novel materials arising from advances in physics and material sciences are creating new problems which must be addressed. This thesis focuses on two such materials, organic semiconductors and graphene. In Chapter 2 we derive a generalized model for organic photovoltaic devices - solar cells based on organic semiconductors. After selecting an appropriate self-consistent model, we derive asymptotic estimates for the operation of the device in several regimes. We use these estimates to partially justify several assumptions used in the formulation of simplified models which have already been discussed in the literature. Furthermore, we simulate such devices using a 2D hybrid discontinuous Galerkin finite element scheme and compare the numerical results to our asymptotics. We then discuss the potential applicability of the simulations to real-devices by identifying which regimes correctly model physical device behavior and discussing the limitations of the model choice. Finally, several perspectives are given on proving existence and uniqueness of the model. In Chapter 3 we derive a convergent second-order finite difference numerical scheme for simulation of the 2D Dirac equation. We demonstrate the convergence of the numerical scheme with several examples for which explicit solutions are known and consider how errors appear in the simulations. We furthermore extend the Dirac system with Poisson's equation (in 3D) for the electrical potential and investigate the application to electrons in graphene. In particular, we show that the numerical scheme captures several interesting physical effects which have been predicted to appear in graphene.This work was supported in part by King Abdullah University of Science and Technology (KAUST) Award Number: KUK-I1-007-43

Error estimates of numerical methods for the nonlinear Dirac equation in the nonrelativistic limit regime

We present several numerical methods and establish their error estimates for the discretization of the nonlinear Dirac equation in the nonrelativistic limit regime, involving a small dimensionless parameter $0<\varepsilon\ll 1$ which is inversely proportional to the speed of light. In this limit regime, the solution is highly oscillatory in time, i.e. there are propagating waves with wavelength $O(\varepsilon^2)$ and $O(1)$ in time and space, respectively. We begin with the conservative Crank-Nicolson finite difference (CNFD) method and establish rigorously its error estimate which depends explicitly on the mesh size $h$ and time step $\tau$ as well as the small parameter $0<\varepsilon\le 1$. Based on the error bound, in order to obtain `correct' numerical solutions in the nonrelativistic limit regime, i.e. $0<\varepsilon\ll 1$, the CNFD method requests the $\varepsilon$-scalability: $\tau=O(\varepsilon^3)$ and $h=O(\sqrt{\varepsilon})$. Then we propose and analyze two numerical methods for the discretization of the nonlinear Dirac equation by using the Fourier spectral discretization for spatial derivatives combined with the exponential wave integrator and time-splitting technique for temporal derivatives, respectively. Rigorous error bounds for the two numerical methods show that their $\varepsilon$-scalability is improved to $\tau=O(\varepsilon^2)$ and $h=O(1)$ when $0<\varepsilon\ll 1$ compared with the CNFD method. Extensive numerical results are reported to confirm our error estimates.Comment: 35 pages. 1 figure. arXiv admin note: substantial text overlap with arXiv:1504.0288

Computational methods for 2D materials modelling

Materials with thickness ranging from a few nanometers to a single atomic layer present unprecedented opportunities to investigate new phases of matter constrained to the two-dimensional plane.Particle-particle Coulomb interaction is dramatically affected and shaped by the dimensionality reduction, driving well-established solid state theoretical approaches to their limit of applicability. Methodological developments in theoretical modelling and computational algorithms, in close interaction with experiments, led to the discovery of the extraordinary properties of two-dimensional materials, such as high carrier mobility, Dirac cone dispersion and bright exciton luminescence, and inspired new device design paradigms. This review aims to describe the computational techniques used to simulate and predict the optical, electronic and mechanical properties of two-dimensional materials, and to interpret experimental observations. In particular, we discuss in detail the particular challenges arising in the simulation of two-dimensional constrained fermions, and we offer our perspective on the future directions in this field.Comment: This submission does not include the third party cited figure