In this paper, we present a new type of Hermite weighted essentially non-oscillatory (HWENO) schemes for solving the Hamilton-Jacobi equations on the finite volume framework. The cell averages of the function and its first one (in one dimension) or two (in two dimensions) derivative values are together evolved via time approaching and used in the reconstructions. And the major advantages of the new HWENO schemes are their compactness in the spacial field, purely on the finite volume framework and only one set of small stencils is used for different type of the polynomial reconstructions. Extensive numerical tests are performed to illustrate the capability of the methodologies.

In plasma physics domain, the electron transport is described with the Fokker-Planck-Landau equation. The direct numerical solution of the kinetic equation is usually intractable due to the large number of independent variables. That is why we propose in this paper a new model whose derivation is based on an angular closure in the phase space and retains only the energy of particles as kinetic dimension. To find a solution compatible with physics conditions, the closure of the moment system is obtained under a minimum entropy principle. This model is proved to satisfy the fundamental properties like a H theorem. Moreover an entropic discretization in the velocity variable is proposed on the semi-discrete model. Finally, we validate on numerical test cases the fundamental properties of the full discrete model.

This study aims to investigate turbulent plasma flow using the lattice Boltzmann (LB) method. A double population model D2Q9-D2Q4 is employed to calculate the plasma velocity and temperature fields. Along with the calculation process a conversion procedure is made between the LB and the physical unit systems, so that thermo-physical properties variation is fully accounted for and the convergence is checked in physical space. The configuration domain and the boundary condition treatment are selected based on the most cited studies in order to illustrate a realistic situation. The jet morphology analysis gives credible results by comparison with commonly published works. It was demonstrated also that accounting for the substrate as wall boundary condition modify greatly the flow and temperature structures with may affect absolutely the particles behavior during its in-flight in the hot gas.

We present a high precision frequency determination method for digitized NMR FID signals. The method employs high precision numerical integration rather than simple summation as in many other techniques. With no independent knowledge of the other parameters of a NMR FID signal (phase ф, amplitude A, and transverse relaxation time T2) this method can determine the signal frequency f0 with a precision of if the observation time T ≫ T2. The method is especially convenient when the detailed shape of the observed FT NMR spectrum is not well defined. When T2 is +∞ and the signal becomes pure sinusoidal, the precision of the method is which is one order more precise than the ±1 count error induced precision of a typical frequency counter. Analysis of this method shows that the integration reduces the noise by bandwidth narrowing as in a lock-in amplifier, and no extra signal filters are needed. For a pure sinusoidal signal we find from numerical simulations that the noise-induced error in this method reaches the Cramer-Rao Lower Band (CRLB) on frequency determination. For the damped sinusoidal case of most interest, the noise-induced error is found to be within a factor of 2 of CRLB when the measurement time T is 2 or 3 times larger than T2. We discuss possible improvements for the precision of this method.

The conventional Poisson-Nernst-Planck equations do not account for the finite size of ions explicitly. This leads to solutions featuring unrealistically high ionic concentrations in the regions subject to external potentials, in particular, near highly charged surfaces. A modified form of the Poisson-Nernst-Planck equations accounts for steric effects and results in solutions with finite ion concentrations. Here, we evaluate numerical methods for solving the modified Poisson-Nernst-Planck equations by modeling electric field-driven transport of ions through a nanopore. We describe a novel, robust finite element solver that combines the applications of the Newton’s method to the nonlinear Galerkin form of the equations, augmented with stabilization terms to appropriately handle the drift-diffusion processes.

To make direct comparison with particle-based simulations possible, our method is specifically designed to produce solutions under periodic boundary conditions and to conserve the number of ions in the solution domain. We test our finite element solver on a set of challenging numerical experiments that include calculations of the ion distribution in a volume confined between two charged plates, calculations of the ionic current though a nanopore subject to an external electric field, and modeling the effect of a DNA molecule on the ion concentration and nanopore current.

In this paper, a numerical method is presented for simulating the 3D interfacial flows with insoluble surfactant. The numerical scheme consists of a 3D immersed interface method (IIM) for solving Stokes equations with jumps across the interface and a 3D level-set method for solving the surfactant convection-diffusion equation along a moving and deforming interface. The 3D IIM Poisson solver modifies the one in the literature by assuming that the jump conditions of the solution and the flux are implicitly given at the grid points in a small neighborhood of the interface. This assumption is convenient in conjunction with the level-set techniques. It allows standard Lagrangian interpolation for quantities at the projection points on the interface. The interface jump relations are re-derived accordingly. A novel rotational procedure is given to generate smooth local coordinate systems and make effective interpolation. Numerical examples demonstrate that the IIM Poisson solver and the Stokes solver achieve second-order accuracy. A 3D drop with insoluble surfactant under shear flow is investigated numerically by studying the influences of different physical parameters on the drop deformation.

Quantum Monte Carlo data are often afflicted with distributions that resemble lognormal probability distributions and consequently their statistical analysis cannot be based on simple Gaussian assumptions. To this extent a method is introduced to estimate these distributions and thus give better estimates to errors associated with them. This method entails reconstructing the probability distribution of a set of data, with given mean and variance, that has been assumed to be lognormal prior to undergoing a blocking or renormalization transformation. In doing so, we perform a numerical evaluation of the renormalized sum of lognormal random variables. This technique is applied to a simple quantum model utilizing the single-thread Monte Carlo algorithm to estimate the ground state energy or dominant eigenvalue of a Hamiltonian matrix.

In this paper, we propose a wavelet collocation splitting (WCS) method, and a Fourier pseudospectral splitting (FPSS) method as comparison, for solving one-dimensional and two-dimensional Schrödinger equations with variable coefficients in quantum mechanics. The two methods can preserve the intrinsic properties of original problems as much as possible. The splitting technique increases the computational efficiency. Meanwhile, the error estimation and some conservative properties are investigated. It is proved to preserve the charge conservation exactly. The global energy and momentum conservation laws can be preserved under several conditions. Numerical experiments are conducted during long time computations to show the performances of the proposed methods and verify the theoretical analysis.

In this paper we present a software package based on modern information technologies that allows rapid analysis and visualization of the properties of complex plasmas. The properties of plasma are simulated by two means. First of all, we have applied the molecular dynamics simulation method which numerically solves the equations of motions for plasma particles. Secondly, we calculate microscopic properties of plasma by using the Boltzmann equation with additional relations, initial and boundary conditions.

We focus on the problem of evaluating the velocity field outside a solid object moving in an incompressible Stokes flow using the boundary integral formulation. For points near the boundary, the integral is nearly singular, and accurate computation of the velocity is not routine. One way to overcome this problem is to regularize the integral kernel. The method of regularized Stokeslet (MRS) is a systematic way to regularize the kernel in this situation. For a specific blob function which is widely used, the error of the MRS is only of first order with respect to the blob parameter. We prove that this is the case for radial blob functions with decay property ϕ(r)=O(r−3−α) when r→∞ for some constant α>1. We then find a class of blob functions for which the leading local error term can be removed to get second and third order errors with respect to blob parameter. Since the addition of these terms might give a flow field that is not divergence free, we introduce a modification of these terms to make the divergence of the corrected flow field close to zero while keeping the desired accuracy. Furthermore, these dominant terms are explicitly expressed in terms of blob function and so the computation time is negligible.

Assumed having axial symmetry, the streamer discharge is often described by a fluid model in cylindrical coordinate system, which consists of convection dominated (diffusion) equations with source terms, coupled with a Poisson’s equation. Without additional care for a stricter CFL condition or special treatment to the negative source term, popular methods used in streamer discharge simulations, e.g., FEM-FCT, FVM, cannot ensure the positivity of the particle densities for the cases in attaching gases. By introducing the positivity-preserving limiter proposed by Zhang and Shu [15] and Strang operator splitting, this paper proposes a finite difference scheme with a provable positivity-preserving property in cylindrical coordinate system, for the numerical simulation of streamer discharges in non-attaching and attaching gases. Numerical examples in non-attaching gas (N2) and attaching gas (SF6) are given to illustrate the effectiveness of the scheme.

We develop the dimension-reduced hyperbolic moment method for the Boltzmann equation, to improve solution efficiency using a numerical regularized moment method for problems with low-dimensional macroscopic variables and high-dimensional microscopic variables. In the present work, we deduce the globally hyperbolic moment equations for the dimension-reduced Boltzmann equation based on the Hermite expansion and a globally hyperbolic regularization. The numbers of Maxwell boundary condition required for well-posedness are studied. The numerical scheme is then developed and an improved projection algorithm between two different Hermite expansion spaces is developed. By solving several benchmark problems, we validate the method developed and demonstrate the significant efficiency improvement by dimension-reduction.

This paper generalizes the exponential Runge-Kutta asymptotic preserving (AP) method developed in [G. Dimarco and L. Pareschi, SIAM Numer. Anal., 49 (2011), pp. 2057-2077] to compute the multi-species Boltzmann equation. Compared to the single species Boltzmann equation that the method was originally applied on, this set of equation presents a new difficulty that comes from the lack of local conservation laws due to the interaction between different species. Hence extra stiff nonlinear source terms need to be treated properly to maintain the accuracy and the AP property. The method we propose does not contain any nonlinear nonlocal implicit solver, and can capture the hydrodynamic limit with time step and mesh size independent of the Knudsen number. We prove the positivity and strong AP properties of the scheme, which are verified by two numerical examples.

In this paper we perform a numerical study of the spectra, eigenstates, and Lyapunov exponents of the skew-shift counterpart to Harper’s equation. This study is motivated by various conjectures on the spectral theory of these ‘pseudo-random’ models, which are reviewed in detail in the initial sections of the paper. The numerics carried out at different scales are within agreement with the conjectures and show a striking difference compared with the spectral features of the Almost Mathieu model. In particular our numerics establish a small upper bound on the gaps in the spectrum (conjectured to be absent).

We introduce a new multigrid method to study the lattice statics model arising from nanoindentation. A constrained Cauchy-Born elasticity model is used as the coarse-grid operator. This method accelerates the relaxation process and considerably reduces the computational cost. In particular, it saves quite a bit when dislocations nucleate and move, as demonstrated by the simulation results.

In this paper we use the Generalized Multiscale Finite Element Method (GMsFEM) framework, introduced in [26], in order to solve nonlinear elliptic equations with high-contrast coefficients. The proposed solution method involves linearizing the equation so that coarse-grid quantities of previous solution iterates can be regarded as auxiliary parameters within the problem formulation. With this convention, we systematically construct respective coarse solution spaces that lend themselves to either continuous Galerkin (CG) or discontinuous Galerkin (DG) global formulations. Here, we use Symmetric Interior Penalty Discontinuous Galerkin approach. Both methods yield a predictable error decline that depends on the respective coarse space dimension, and we illustrate the effectiveness of the CG and DG formulations by offering a variety of numerical examples.

In this paper, we present local discontinuous Galerkin methods (LDG) to simulate an important application of the 2D stationary Schrödinger equation called quantum transport phenomena on a typical quantum directional coupler, which frequency change mainly reflects in y-direction. We present the minimal dissipation LDG (MD-LDG) method with polynomial basis functions for the 2D stationary Schrödinger equation which can describe quantum transport phenomena. We also give the MD-LDG method with polynomial basis functions in x-direction and exponential basis functions in y-direction for the 2D stationary Schrödinger equation to reduce the computational cost. The numerical results are shown to demonstrate the accuracy and capability of these methods.

We investigate connections between nonlocal continuum models and molecular dynamics. A continuous upscaling of molecular dynamics models of the form of the embedded-atom model is presented, providing means for simulating molecular dynamics systems at greatly reduced cost. Results are presented for structured and structureless material models, supported by computational experiments. The nonlocal continuum models are shown to be instances of the state-based peridynamics theory. Connections relating multibody peridynamic models and upscaled nonlocal continuum models are derived.

Correlation functions in the (n) models below the critical temperature are considered. Based on Monte Carlo (MC) data, we confirm the fact stated earlier by Engels and Vogt, that the transverse two-plane correlation function of the (4) model for lattice sizes about L = 120 and small external fields h is very well described by a Gaussian approximation. However, we show that fits of not lower quality are provided by certain non-Gaussian approximation. We have also tested larger lattice sizes, up to L = 512. The Fourier-transformed transverse and longitudinal two-point correlation functions have Goldstone mode singularities in the thermodynamic limit at k → 0 and h = +0, i.e., G⊥ (k) ≃ ak–λ⊥ and G‖(k)≃bk–λ‖, respectively. Here a and b are the amplitudes, k = |k| is the magnitude of the wave vector k. The exponents λᚆ, λ‖ and the ratio bM2/a2, where M is the spontaneous magnetization, are universal according to the GFD (grouping of Feynman diagrams) approach. Here we find that the universality follows also from the standard (Gaussian) theory, yielding bM2/a2=(n−1)/16. Our MC estimates of this ratio are 0.06±0.01 for n=2, 0.17±0.01 for n = 4 and 0.498±0.010 for n = 10. According to these and our earlier MC results, the asymptotic behavior and Goldstone mode singularities are not exactly described by the standard theory. This is expected from the GFD theory. We have found appropriate analytic approximations for G⊥(k) and G‖(k), well fitting the simulation data for small k. We have used them to test the Patashinski-Pokrovski relation and have found that it holds approximately.

In this paper, we study a lattice Boltzmann method for the advection-diffusion equation with Neumann boundary conditions on general boundaries. A novel mass conservative scheme is introduced for implementing such boundary conditions, and is analyzed both theoretically and numerically.

Second order convergence is predicted by the theoretical analysis, and numerical investigations show that the convergence is at or close to the predicted rate. The numerical investigations include time-dependent problems and a steady-state diffusion problem for computation of effective diffusion coefficients.