Fourier spectral methods achieve exponential accuracy both on the approximation level and for solving partial differential equations (PDEs), if the solution is analytic. If the solution is discontinuous but piecewise analytic up to the discontinuities, Fourier spectral methods produce poor pointwise accuracy, but still maintains exponential accuracy after post-processing. In earlier work, an extended technique is provided to recover exponential accuracy for functions which have end-point singularities, from the knowledge of point values on standard collocation points. In this paper, we develop a technique to recover exponential accuracy from the first $N$ Fourier coefficients of functions which are analytic in the open interval but have unbounded derivative singularities at end points. With this post-processing method, we are able to obtain exponential accuracy of spectral methods applied to linear transport equations involving such functions.

Gibbs phenomenon is the particular manner how a global spectral approximation of a piecewise analytic function behaves at the jump discontinuity. The truncated spectral series has large oscillations near the jump, and the overshoot does not decay as the number of terms in the truncated series increases. There is therefore no convergence in the maximum norm, and convergence in smooth regions away from the discontinuity is also slow. In earlier work, a methodology is proposed to completely overcome this difficulty in the context of spectral collocation methods, resulting in the recovery of exponential accuracy from collocation point values of a piecewise analytic function. In this paper, we extend this methodology to handle spectral collocation methods for functions which are analytic in the open interval but have singularities at end-points. With this extension, we are able to obtain exponential accuracy from collocation point values of such functions. Similar to earlier work, the proof is constructive and uses the Gegenbauer polynomials $C^\lambda_n(x)$. The result implies that the Gibbs phenomenon can be overcome for smooth functions with endpoint singularities.

We present a new Matched Interface and Boundary (MIB) regularization method for treating charge singularity in solvated biomolecules whose electrostatics are described by the Poisson–Boltzmann (PB) equation. In a regularization method, by decomposing the potential function into two or three components, the singular component can be analytically represented by the Green’s function, while other components possess a higher regularity. Our new regularization combines the efficiency of two-component schemes with the accuracy of the three-component schemes. Based on this regularization, a new MIB finite difference algorithm is developed for solving both linear and nonlinear PB equations, where the nonlinearity is handled by using the inexact-Newton’s method. Compared with the existing MIB PB solver based on a three-component regularization, the present algorithm is simpler to implement by circumventing the work to solve a boundary value Poisson equation inside the molecular interface and to compute related interface jump conditions numerically. Moreover, the new MIB algorithm becomes computationally less expensive, while maintains the same second order accuracy. This is numerically verified by calculating the electrostatic potential and solvation energy on the Kirkwood sphere on which the analytical solutions are available and on a series of proteins with various sizes.

For numerical simulation of detonation, computational cost using uniform meshes is large due to the vast separation in both time and space scales. Adaptive mesh refinement (AMR) is advantageous for problems with vastly different scales. This paper aims to propose an AMR method with high order accuracy for numerical investigation of multi-dimensional detonation. A well-designed AMR method based on finite difference weighted essentially non-oscillatory (WENO) scheme, named as AMR\&WENO is proposed. A new cell-based data structure is used to organize the adaptive meshes. The new data structure makes it possible for cells to communicate with each other quickly and easily. In order to develop an AMR method with high order accuracy, high order prolongations in both space and time are utilized in the data prolongation procedure. Based on the message passing interface (MPI) platform, we have developed a workload balancing parallel AMR\&WENO code using the Hilbert space-filling curve algorithm. Our numerical experiments with detonation simulations indicate that the AMR\&WENO is accurate and have a high resolution. Moreover, we evaluate and compare the performance between the uniform mesh WENO scheme and the parallel AMR\&WENO method. The comparison results provide us further insight into the high performance of the parallel AMR\&WENO method.

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).