The multi-mode approximation is presented to compute the interior wave function of Schrödinger equation. This idea is necessary to handle the multi-barrier and high dimensional resonant tunneling problems where multiple eigenvalues are considered. The accuracy and efficiency of this algorithm is demonstrated via several numerical examples.

Amid the recent interest in the role of membrane viscosity in the deformation of a fluid-filled capsule, we consider the role of various capsule properties (shear elasticity, membrane bending stiffness and viscosity) in determining the response and recovery times of a spherical capsule in shear flow. These times are determined by fitting exponential functions to results for the Taylor deformation parameter Dxy. We focus on the relationship between the membrane and fluid viscosity ratios, as suggested by Diaz et al, and whether adjustments to the fluid viscosity ratio may be used to approximate the effects of membrane viscosity. Based on its ability to reproduce response and recovery times, our results suggest that such an approach holds promise.

The modified embedded atom method (MEAM) with the universal form of embedding function and a modified energy term along with the pair potential has been employed to determine the potentials for alkali metals: Na, K, by fitting to the Cauchy pressure (C12 − C44)/2, shear constants Gν = (C11 − C12 + 3C44)/5 and C44, the cohesive energy and the vacancy formation energy. The obtained potentials are used to calculate the phonon dispersions of these metals. Using these calculated phonons we evaluate the local density of states of neighbours of vacancy using Green’s function method. The local density of states of neighbours of vacancy has been used to calculate mean square displacements of these atoms and formation entropy of vacancy. The calculated mean square displacements of both 1st and 2nd neighbours of vacancy are found to be lower than that of host atom. The calculated phonon dispersions agree well with the experimental phonon dispersion curves and the calculated results of vacancy formation entropy compare well with the other available results.

This paper concerns the electromagnetic scattering by arbitrary shaped three dimensional imperfectly conducting objects modeled with non-constant Leontovitch impedance boundary condition. It has two objectives. Firstly, the intrinsically well-conditioned integral equation (noted GCSIE) proposed in [30] is described focusing on its discretization. Secondly, we highlight the potential of this method by comparison with two other methods, the first being a two currents formulation in which the impedance condition is implicitly imposed and whose the convergence is quasi-optimal for Lipschitz polyhedron, the second being a CFIE-like formulation [14]. In particular, we prove that the new approach is less costly in term of CPU time and gives a more accurate solution than that obtained from the CFIE formulation. Finally, as expected, It is demonstrated that no preconditioner is needed for this formulation.

Recently, a new differential discontinuous formulation for conservation laws named the Correction Procedure via Reconstruction (CPR) is developed, which is in-spired by several other discontinuous methods such as the discontinuous Galerkin (DG), the spectral volume (SV)/spectral difference (SD) methods. All of them can be unified under the CPR formulation, which is relatively simple to implement due to its finite-difference-like framework. In this paper, a different discontinuous solution space including both polynomial and Fourier basis functions on each element is employed to compute broad-band waves. Free-parameters introduced in the Fourier bases are optimized to minimize both dispersion and dissipation errors through a wave propagation analysis. The optimization procedure is verified with a mesh resolution analysis. Numerical results are presented to demonstrate the performance of the optimized CPR formulation.

Homogeneous equilibrium model (HEM) has been widely used in cavitating flow simulations. The major feature of this model is that a single equation of state (EOS) is proposed to describe the thermal behavior of bubbly liquid, where both kinematic and thermal equilibrium is assumed between two phases. In this paper, the HEM was coupled with multi-relaxation-time lattice Boltzmann model (MRT-LBM) and the acoustic behavior was simulated. Two approaches were applied alternatively: adjusting speed of sound (Buick, J. Phys. A, 2006, 39:13807-13815) and setting real gas EOS. Both approaches result in high accuracy in acoustic speed predictions for different void (gas) volume of fractions. It is demonstrated that LBM could be successfully applied as a Navier-Stokes equation solver for industrial applications. However, further dissipation and dispersion analysis shows that Shan-Chen type approaches of LBM are deficient, especially in large wave-number region.

This paper investigates the chaotic lid-driven square cavity flows at extreme Reynolds numbers. Several observations have been made from this study. Firstly, at extreme Reynolds numbers two principles add at the genesis of tiny, loose counterclockwise- or clockwise-rotating eddies. One concerns the arousing of them owing to the influence of the clockwise- or counterclockwise currents nearby; the other, the arousing of counterclockwise-rotating eddies near attached to the moving (lid) top wall which moves from left to right. Secondly, unexpectedly, the kinetic energy soon reaches the qualitative temporal limit’s pace, fluctuating briskly, randomly inside the total kinetic energy range, fluctuations which concentrate on two distinct fragments: one on its upper side, the upper fragment, the other on its lower side, the lower fragment, switching briskly, randomly from each other; and further on many small fragments arousing randomly within both, switching briskly, randomly from one another. As the Reynolds number Re → ∞, both distance and then close, and the kinetic energy fluctuates shorter and shorter at the upper fragment and longer and longer at the lower fragment, displaying tall high spikes which enlarge and then disappear. As the time t → ∞ (at the Reynolds number Re fixed) they recur from time to time with roughly the same amplitude. For the most part, at the upper fragment the leading eddy rotates clockwise, and at the lower fragment, in stark contrast, it rotates counterclockwise. At Re=109 the leading eddy — at its qualitative temporal limit’s pace — appears to rotate solely counterclockwise.

Scale similarity is found in many natural phenomena in the universe, from fluid dynamics to astrophysics. In large eddy simulations of turbulent flows, some sub-grid scale (SGS) models are based on scale similarity. The earliest scale similarity SGS model was developed by Bardina et al., which produced SGS stresses with good correlation to the true stresses. In the present study, we perform a mathematical analysis of scale similarity. The analysis has revealed that the ratio of the resolved stress to the SGS stress is γ2, where γ is the ratio of the second filter width to the first filter width, under the assumption of small filter width. The implications of this analysis are discussed in the context of large eddy simulation.

In this paper we study Bénard-Marangoni convection in confined containers where a thin fluid layer is heated from below. We consider containers with circular, square and hexagonal cross-sections. For Marangoni numbers close to the critical Marangoni number, the flow patterns are dominated by the appearance of the well-known hexagonal convection cells. The main purpose of this computational study is to explore the possible patterns the system may end up in for a given set of parameters. In a series of numerical experiments, the coupled fluid-thermal system is started with a zero initial condition for the velocity and a random initial condition for the temperature. For a given set of parameters we demonstrate that the system can end up in more than one state. For example, the final state of the system may be dominated by a steady convection pattern with a fixed number of cells, however, the same system may occasionally end up in a steady pattern involving a slightly different number of cells, or it may end up in a state where most of the cells are stationary, while one or more cells end up in an oscillatory state. For larger aspect ratio containers, we are also able to reproduce dislocations in the convection pattern, which have also been observed experimentally. It has been conjectured that such imperfections (e.g., a localized star-like pattern) are due to small irregularities in the experimental setup (e.g., the geometry of the container). However, we show, through controlled numerical experiments, that such phenomena may appear under otherwise ideal conditions. By repeating the numerical experiments for the same non-dimensional numbers, using a different random initial condition for the temperature in each case, we are able to get an indication of how rare such events are. Next, we study the effect of symmetrizing the initial conditions. Finally, we study the effect of selected geometry deformations on the resulting convection patterns.

We present an efficient method to solve the time dependent Schrodinger equation for modeling the dynamics of diatomic molecules irradiated by intense ultrashort laser pulse without Born-Oppenheimer approximation. By introducing a variable prolate spheroidal coordinates and discrete variable representations of the Hamiltonian, we can accurately and efficiently simulate the motion of both electronic and molecular dynamics. The accuracy and convergence of this method are tested by simulating the molecular structure, photon ionization and high harmonic generation of H+2

The space-time conservation element and solution element (CE/SE) method is proposed for solving a conservative interface-capturing reduced model of compressible two-fluid flows. The flow equations are the bulk equations, combined with mass and energy equations for one of the two fluids. The latter equation contains a source term for accounting the energy exchange. The one and two-dimensional flow models are numerically investigated in this manuscript. The CE/SE method is capable to accurately capture the sharp propagating wavefronts of the fluids without excessive numerical diffusion or spurious oscillations. In contrast to the existing upwind finite volume schemes, the Riemann solver and reconstruction procedure are not the building block of the suggested method. The method differs from the previous techniques because of global and local flux conservation in a space-time domain without resorting to interpolation or extrapolation. In order to reveal the efficiency and performance of the approach, several numerical test cases are presented. For validation, the results of the current method are compared with other finite volume schemes.

We investigate the critical properties of the Ising S = 1/2 and S = 1 model on (3,4,6,4) and (34,6) Archimedean lattices. The system is studied through the extensive Monte Carlo simulations. We calculate the critical temperature as well as the critical point exponents γ/ν, β/ν, and ν basing on finite size scaling analysis. The calculated values of the critical temperature for S = 1 are kBTC/J=1.590(3), and kBTC/J=2.100(4) for (3,4,6,4) and (34,6) Archimedean lattices, respectively. The critical exponents β/ν, γ/ν, and 1/ν, for S=1 are β/ν=0.180(20), γ/ν=1.46(8), and 1/ν=0.83(5), for (3,4,6,4) and 0.103(8), 1.44(8), and 0.94(5), for (34,6) Archimedean lattices. Obtained results differ from the Ising S = 1/2 model on (3,4,6,4), (34,6) and square lattice. The evaluated effective dimensionality of the system for S = 1 are Deff=1.82(4), for (3,4,6,4), and Deff = 1.64(5) for (34,6).

A Newton/LU-SGS (lower-upper symmetric Gauss-Seidel) iteration implicit method was developed to solve two-dimensional Euler and Navier-Stokes equations by the DG/FV hybrid schemes on arbitrary grids. The Newton iteration was employed to solve the nonlinear system, while the linear system was solved with LU-SGS iteration. The effect of several parameters in the implicit scheme, such as the CFL number, the Newton sub-iteration steps, and the update frequency of Jacobian matrix, was investigated to evaluate the performance of convergence history. Several typical test cases were simulated, and compared with the traditional explicit Runge-Kutta (RK) scheme. Firstly the Couette flow was tested to validate the order of accuracy of the present DG/FV hybrid schemes. Then a subsonic inviscid flow over a bump in a channel was simulated and the effect of parameters was investigated also. Finally, the implicit algorithm was applied to simulate a subsonic inviscid flow over a circular cylinder and the viscous flow in a square cavity. The numerical results demonstrated that the present implicit scheme can accelerate the convergence history efficiently. Choosing proper parameters would improve the efficiency of the implicit scheme. Moreover, in the same framework, the DG/FV hybrid schemes are more efficient than the same order DG schemes.

This paper presents the extension of a well-established Immersed Boundary (IB)/cut-cell method, the LS-STAG method (Y. Cheny & O. Botella, J. Comput. Phys. Vol. 229, 1043-1076, 2010), to viscoelastic flow computations in complex geometries. We recall that for Newtonian flows, the LS-STAG method is based on the finite-volume method on staggered grids, where the IB boundary is represented by its level-set function. The discretization in the cut-cells is achieved by requiring that global conservation properties equations be satisfied at the discrete level, resulting in a stable and accurate method and, thanks to the level-set representation of the IB boundary, at low computational costs.

In the present work, we consider a general viscoelastic tensorial equation whose particular cases recover well-known constitutive laws such as the Oldroyd-B, White-Metzner and Giesekus models. Based on the LS-STAG discretization of the Newtonian stresses in the cut-cells, we have achieved a compatible velocity-pressure-stress discretization that prevents spurious oscillations of the stress tensor. Applications to popular benchmarks for viscoelastic fluids are presented: the four-to-one abrupt planar contraction flows with sharp and rounded re-entrant corners, for which experimental and numerical results are available. The results show that the LS-STAG method demonstrates an accuracy and robustness comparable to body-fitted methods.

The coherent states approximation for one-dimensional multi-phased wave functions is considered in this paper. The wave functions are assumed to oscillate on a characteristic wave length 0(ε) with ε ≪ 1. A parameter recovery algorithm is first developed for single-phased wave function based on a moment asymptotic analysis. This algorithm is then extended to multi-phased wave functions. If cross points or caustics exist, the coherent states approximation algorithm based on the parameter recovery will fail in some local regions. In this case, we resort to the windowed Fourier transform technique, and propose a composite coherent states approximation method. Numerical experiments show that the number of coherent states derived by the proposed method is much less than that by the direct windowed Fourier transform technique.

This paper presents an extension of the lumped particle model in [1] to include the effects of particle collisions. The lumped particle model is a flexible framework for the modeling of particle laden flows, that takes into account fundamental features, including advection, diffusion and dispersion of the particles. In this paper, we transform a binary collision model and concepts from kinetic theory into a collision procedure for the lumped particle framework. We apply this new collision procedure to investigate numerically the role of particle collisions in the hindered settling effect. The hindered settling effect is characterized by an increase in the effective drag coefficient CD that influences each particle in the flow. This coefficient is given by , where ϕ is the volume fraction of particles, is the drag coefficient for a single particle, and n ≃ 4.67 for creeping flow. We obtain an approximation for CD/CD by calculating the effective work done by collisions, and comparing that to the work done by the drag force. In our numerical experiments, we observe a minimal value of n = 3.0. Moreover, by allowing high energy dissipation, an approximation for the classical value for creeping flow, n = 4.7, is reproduced. We also obtain high values for n, up to n = 6.5, which is consistent with recent physical experiments on the sedimentation of sand grains.

A domain decomposition based spectral collocation method is proposed for numerically solving Lane-Emden equations, which are frequently encountered in mathematical physics and astrophysics. Compared with the existing methods, this method requires less computational cost and is particularly suitable for long-term computation. The related error estimates are also established, indicating the spectral accuracy of the method. The numerical performance and efficiency of the method are illustrated by several numerical experiments.

The massively parallel, nonlinear, three-dimensional (3D), toroidal, electrostatic, gyrokinetic, particle-in-cell (PIC), Cartesian geometry UCAN code, with particle ions and adiabatic electrons, has been successfully exercised to identify non-diffusive transport characteristics in present day tokamak discharges. The limitation in applying UCAN to larger scale discharges is the 1D domain decomposition in the toroidal (or z-) direction for massively parallel implementation using MPI which has restricted the calculations to a few hundred ion Larmor radii or gyroradii per plasma minor radius. To exceed these sizes, we have implemented 2D domain decomposition in UCAN with the addition of the y-direction to the processor mix. This has been facilitated by use of relevant components in the P2LIB library of field and particle management routines developed for UCLA's UPIC Framework of conventional PIC codes. The gyro-averaging specific to gyrokinetic codes is simplified by the use of replicated arrays for efficient charge accumulation and force deposition. The 2D domain-decomposed UCAN2 code reproduces the original 1D domain nonlinear results within round-off. Benchmarks of UCAN2 on the Cray XC30 Edison at NERSC demonstrate ideal scaling when problem size is increased along with processor number up to the largest power of 2 available, namely 131,072 processors. These particle weak scaling benchmarks also indicate that the 1 nanosecond per particle per time step and 1 TFlops barriers are easily broken by UCAN2 with 1 billion particles or more and 2000 or more processors.

The gas-kinetic scheme is applied to a depth-integrated continuum model for avalanche flows, namely the Savage-Hutter model. In this method, the continuum fluxes are calculated based on the pseudo particle motions which are relaxed from nonequilibrium to equilibrium states. The processes are described by the Bhatnagar-Gross-Krook (BGK) equation. The benefit of this scheme is its capability to resolve shock discontinuities sharply and to handle the vacuum state without special treatments. Because the Savage-Hutter equation bears an anisotropic stress on the tangential space of the topography, the equilibrium distribution function of the microscopic particles are shown to be bi-Maxwellian. These anisotropic stresses are the key to preserve the coordinate objectivity in the Savage-Hutter model. The effect of the anisotropic stress is illustrated by two examples: an axisymmetric dam break and a finite mass sliding on an inclined plane chute. It is found that the propagation of the flow fronts significantly depends on the orientation of the principal axes of the tangential stresses.

In this paper, we present the Multiscale Finite Element Method (MsFEM) for problems on rough heterogeneous surfaces. We consider the diffusion equation on oscillatory surfaces. Our objective is to represent small-scale features of the solution via multiscale basis functions described on a coarse grid. This problem arises in many applications where processes occur on surfaces or thin layers. We present a unified multiscale finite element framework that entails the use of transformations that map the reference surface to the deformed surface. The main ingredients of MsFEM are (1) the construction of multiscale basis functions and (2) a global coupling of these basis functions. For the construction of multiscale basis functions, our approach uses the transformation of the reference surface to a deformed surface. On the deformed surface, multiscale basis functions are defined where reduced (1D) problems are solved along the edges of coarse-grid blocks to calculate nodal multiscale basis functions. Furthermore, these basis functions are transformed back to the reference configuration. We discuss the use of appropriate transformation operators that improve the accuracy of the method. The method has an optimal convergence if the transformed surface is smooth and the image of the coarse partition in the reference configuration forms a quasiuniform partition. In this paper, we consider such transformations based on harmonic coordinates (following H. Owhadi and L. Zhang [Comm. Pure and Applied Math., LX(2007), pp. 675-723]) and discuss gridding issues in the reference configuration. Numerical results are presented where we compare the MsFEM when two types of deformations are used for multiscale basis construction. The first deformation employs local information and the second deformation employs a global information. Our numerical results show that one can improve the accuracy of the simulations when a global information is used.