Irene M. Gamba

Yingda Cheng, Irene M. Gamba, Philip J. Morrison

In this paper we consider Runge-Kutta discontinuous Galerkin (RKDG) schemes for Vlasov-Poisson systems that model collisionless plasmas. One-dimensional systems are emphasized. The RKDG method, originally devised to solve conservation laws, is seen to have excellent conservation properties, be readily designed for arbitrary order of accuracy, and capable of being used with a positivity-preserving limiter that guarantees positivity of the distribution functions. The RKDG solver for the Vlasov equation is the main focus, while the electric field is obtained through the classical representation by Green's function for the Poisson equation. A rigorous study of recurrence of the DG methods is presented by Fourier analysis, and the impact of different polynomial spaces and the positivity-preserving limiters on the quality of the solutions is ascertained. Several benchmark test problems, such as Landau damping, two-stream instability and the KEEN (Kinetic Electrostatic Electron Nonlinear) wave, are given.

Irene M. Gamba, Jeffrey R. Haack, Cory D. Hauck et al.

We propose a simple fast spectral method for the Boltzmann collision operator with general collision kernels. In contrast to the direct spectral method \cite{PR00, GT09} which requires $O(N^6)$ memory to store precomputed weights and has $O(N^6)$ numerical complexity, the new method has complexity $O(MN^4\log N)$, where $N$ is the number of discretization points in each of the three velocity dimensions and $M$ is the total number of discretization points on the sphere and $M\ll N^2$. Furthermore, it requires no precomputation for the variable hard sphere (VHS) model and only $O(MN^4)$ memory to store precomputed functions for more general collision kernels. Although a faster spectral method is available \cite{MP06} (with complexity $O(MN^3\log N)$), it works only for hard sphere molecules, thus limiting its use for practical problems. Our new method, on the other hand, can apply to arbitrary collision kernels. A series of numerical tests is performed to illustrate the efficiency and accuracy of the proposed method.

Jose Morales-Escalante, Irene M. Gamba, Yingda Cheng et al.

The purpose of this work is to incorporate numerically, in a discontinuous Galerkin (DG) solver of a Boltzmann-Poisson model for hot electron transport, an electronic conduction band whose values are obtained by the spherical averaging of the full band structure given by a local empirical pseudopotential method (EPM) around a local minimum of the conduction band for silicon, as a midpoint between a radial band model and an anisotropic full band, in order to provide a more accurate physical description of the electron group velocity and conduction energy band structure in a semiconductor. This gives a better quantitative description of the transport and collision phenomena that fundamentally define the behaviour of the Boltzmann - Poisson model for electron transport used in this work. The numerical values of the derivatives of this conduction energy band, needed for the description of the electron group velocity, are obtained by means of a cubic spline interpolation. The EPM-Boltzmann-Poisson transport with this spherically averaged EPM calculated energy surface is numerically simulated and compared to the output of traditional analytic band models such as the parabolic and Kane bands, numerically implemented too, for the case of 1D $n^+-n-n^+$ silicon diodes with 400nm and 50nm channels. Quantitative differences are observed in the kinetic moments related to the conduction energy band used, such as mean velocity, average energy, and electric current (momentum).

Irene M. Gamba, Shi Jin, Liu Liu

In this paper, we first extend the micro-macro decomposition method for multiscale kinetic equations from the BGK model to general collisional kinetic equations, including the Boltzmann and the Fokker-Planck Landau equations. The main idea is to use a relation between the (numerically stiff) linearized collision operator with the nonlinear quadratic ones, the later's stiffness can be overcome using the BGK penalization method of Filbet and Jin for the Boltzmann, or the linear Fokker-Planck penalization method of Jin and Yan for the Fokker-Planck Landau equations. Such a scheme allows the computation of multiscale collisional kinetic equations efficiently in all regimes, including the fluid regime in which the fluid dynamic behavior can be correctly computed even without resolving the small Knudsen number. A distinguished feature of these schemes is that although they contain implicit terms, they can be implemented explicitly. These schemes preserve the moments (mass, momentum and energy) exactly thanks to the use of the macroscopic system which is naturally in a conservative form. We further utilize this conservation property for more general kinetic systems, using the Vlasov-Ampére and Vlasov-Ampére-Boltzmann systems as examples. The main idea is to evolve both the kinetic equation for the probability density distribution and the moment system, the later naturally induces a scheme that conserves exactly the moments numerically if they are physically conserved.

Irene M. Gamba, Sergej Rjasanow

In this work, we propose a new Galerkin-Petrov method for the numerical solution of the classical spatially homogeneous Boltzmann equation. This method is based on an approximation of the distribution function by associated Laguerre polynomials and spherical harmonics and test an a variational manner with globally defined three-dimensional polynomials. A numerical realization of the algorithm is presented. The algorithmic developments are illustrated with the help of several numerical tests.

Yingda Cheng, Irene M. Gamba, Fengyan Li et al.

Discontinuous Galerkin methods are developed for solving the Vlasov-Maxwell system, methods that are designed to be systematically as accurate as one wants with provable conservation of mass and possibly total energy. Such properties in general are hard to achieve within other numerical method frameworks for simulating the Vlasov-Maxwell system. The proposed scheme employs discontinuous Galerkin discretizations for both the Vlasov and the Maxwell equations, resulting in a consistent description of the distribution function and electromagnetic fields. It is proven, up to some boundary effects, that charge is conserved and the total energy can be preserved with suitable choices of the numerical flux for the Maxwell equations and the underlying approximation spaces. Error estimates are established for several flux choices. The scheme is tested on the streaming Weibel instability: the order of accuracy and conservation properties of the proposed method are verified.

Irene M. Gamba, Jeffrey R. Haack

We present new results building on the conservative deterministic spectral method for the space inhomogeneous Boltzmann equation developed by Gamba and Tharkabhushaman. This approach is a two-step process that acts on the weak form of the Boltzmann equation, and uses the machinery of the Fourier transform to reformulate the collisional integral into a weighted convolution in Fourier space. A constrained optimization problem is solved to preserve the mass, momentum, and energy of the resulting distribution. We extend this method to second order accuracy in space and time, and explore how to leverage the structure of the collisional formulation for high performance computing environments. The locality in space of the collisional term provides a straightforward memory decomposition, and we perform some initial scaling tests on high performance computing resources. We also use the improved computational power of this method to investigate a boundary-layer generated shock problem that cannot be described by classical hydrodynamics.

Yuan He, Irene M. Gamba, Heung-Chan Lee et al.

The mathematical modeling and numerical simulation of semiconductor-electrolyte systems play important roles in the design of high-performance semiconductor-liquid junction solar cells. In this work, we propose a macroscopic mathematical model, a system of nonlinear partial differential equations, for the complete description of charge transfer dynamics in such systems. The model consists of a reaction-drift-diffusion-Poisson system that models the transport of electrons and holes in the semiconductor region and an equivalent system that describes the transport of reductants and oxidants, as well as other charged species, in the electrolyte region. The coupling between the semiconductor and the electrolyte is modeled through a set of interfacial reaction and current balance conditions. We present some numerical simulations to illustrate the quantitative behavior of the semiconductor-electrolyte system in both dark and illuminated environments. We show numerically that one can replace the electrolyte region in the system with a Schottky contact only when the bulk reductant-oxidant pair density is extremely high. Otherwise, such replacement gives significantly inaccurate description of the real dynamics of the semiconductor-electrolyte system.

Irene M. Gamba, Jeffrey R. Haack

We present new results building on the conservative deterministic spectral method for the space homogeneous Boltzmann equation developed by Gamba and Tharkabhushaman. This approach is a two-step process that acts on the weak form of the Boltzmann equation, and uses the machinery of the Fourier transform to reformulate the collisional integral into a weighted convolution in Fourier space. A constrained optimization problem is solved to preserve the mass, momentum, and energy of the resulting distribution. Within this framework we have extended the formulation to the case of more general case of collision operators with anisotropic scattering mechanisms, which requires a new formulation of the convolution weights. We also derive the grazing collisions limit for the method, and show that it is consistent with the Fokker-Planck-Landau equations as the grazing collisions parameter goes to zero.

Jose A. Morales Escalante, Irene M. Gamba

We consider in this paper the mathematical and numerical modelling of reflective boundary conditions (BC) associated to Boltzmann - Poisson systems, including diffusive reflection in addition to specularity, in the context of electron transport in semiconductor device modelling at nano scales, and their implementation in Discontinuous Galerkin (DG) schemes. We study these BC on the physical boundaries of the device and develop a numerical approximation to model an insulating boundary condition, or equivalently, a pointwise zero flux mathematical condition for the electron transport equation. Such condition balances the incident and reflective momentum flux at the microscopic level, pointwise at the boundary, in the case of a more general mixed reflection with momentum dependant specularity probability $p(\vec{k})$. We compare the computational prediction of physical observables given by the numerical implementation of these different reflection conditions in our DG scheme for BP models, and observe that the diffusive condition influences the kinetic moments over the whole domain in position space.

Chenglong Zhang, Irene M. Gamba

The quantitative information on the spectral gaps for the linearized Boltzmann operator is of primary importance on justifying the Boltzmann model and study of relaxation to equilibrium. This work, for the first time, provides numerical evidences on the existence of spectral gaps and corresponding approximate values. The linearized Boltzmann operator is projected onto a Discontinuous Galerkin mesh, resulting in a "collision matrix". The original spectral gap problem is then approximated by a constrained minimization problem, with objective function being the Rayleigh quotient of the "collision matrix" and with constraints being the conservation laws. A conservation correction then applies. We also showed the convergence of the approximate Rayleigh quotient to the real spectral gap for the case of integrable angular cross-sections. Some distributed eigen-solvers and hybrid OpenMP and MPI parallel computing are implemented. Numerical results on integrable as well as non-integrable angular cross-sections are provided.

José A. Morales Escalante, Irene M. Gamba, Eirik Endeve et al.

The work presented in this paper is related to the development of positivity preserving Discontinuous Galerkin (DG) methods for Boltzmann - Poisson (BP) computational models of electronic transport in semiconductors. We pose the Boltzmann Equation for electron transport in curvilinear coordinates for the momentum. We consider the 1D diode problem with azimuthal symmetry, which is a 3D plus time problem. We choose for this problem the spherical coordinate system $\vec{p}(|\vec{p}|,μ=cosθ,φ)$, slightly different to the choice in previous DG solvers for BP, because its DG formulation gives simpler integrals involving just piecewise polynomial functions for both transport and collision terms. Applying the strategy of Zhang \& Shu, \cite{ZhangShu1}, \cite{ZhangShu2}, Cheng, Gamba, Proft, \cite{CGP}, and Endeve et al. \cite{EECHXM-JCP}, we treat the collision operator as a source term, and find convex combinations of the transport and collision terms which guarantee the positivity of the cell average of our numerical probability density function at the next time step. The positivity of the numerical solution to the pdf in the whole domain is guaranteed by applying the limiters in \cite{ZhangShu1}, \cite{ZhangShu2} that preserve the cell average but modify the slope of the piecewise linear solutions in order to make the function non - negative. In addition of the proofs of positivity preservation in the DG scheme, we prove the stability of the semi-discrete DG scheme under an entropy norm, using the dissipative properties of our collisional operator given by its entropy inequalities. The entropy inequality we use depends on an exponential of the Hamiltonian rather than the Maxwellian associated just to the kinetic energy.

Irene M. Gamba, Armando Majorana, Jose A. Morales et al.

The present work is motivated by the development of a fast DG based deterministic solver for the extension of the BTE to a system of transport Boltzmann equations for full electronic multi-band transport with intra-band scattering mechanisms. Our proposed method allows to find scattering effects of high complexity, such as anisotropic electronic bands or full band computations, by simply using the standard routines of a suitable Monte Carlo approach only once. In this short paper, we restrict our presentation to the single band problem as it will be also valid in the multi-band system as well. We present preliminary numerical tests of this method using the Kane energy band model, for a 1-D 400nm $n^{+}-n-n^{+}$ silicon channel diode, showing moments at $t=0.5$ps and $t=3.0$ps.

Jose A. Morales Escalante, Irene M. Gamba

In this paper we perform, by means of Discontinuous Galerkin (DG) Finite Element Method (FEM) based numerical solvers for Boltzmann-Poisson (BP) semiclassical models of hot electronic transport in semiconductors, a numerical study of reflective boundary conditions in the BP system, such as specular reflection, diffusive reflection, and a mixed convex combination of these reflections, and their effect on the behavior of the solution. A boundary layer effect is observed in our numerical simulations for the kinetic moments related to diffusive and mixed reflection.

Yingda Cheng, Irene M. Gamba, Armando Majorana et al.

In this paper, we present results of a discontinuous Galerkin (DG) scheme applied to deterministic computations of the transients for the Boltzmann-Poisson system describing electron transport in semiconductor devices. The collisional term models optical-phonon interactions which become dominant under strong energetic conditions corresponding to nano-scale active regions under applied bias. The proposed numerical technique is a finite element method using discontinuous piecewise polynomials as basis functions on unstructured meshes. It is applied to simulate hot electron transport in bulk silicon, in a silicon $n^+$-$n$-$n^+$ diode and in a double gated 12nm MOSFET. Additionally, the obtained results are compared to those of a high order WENO scheme simulation and DSMC (Discrete Simulation Monte Carlo) solvers.