Feynman’s path integral reformulates the quantum Schrödinger differential equation to be an integral equation. It has been being widely used to compute internuclear quantum-statistical effects on many-body molecular systems. In this Review, the molecular Schrödinger equation will first be introduced, together with the Born-Oppenheimer approximation that decouples electronic and internuclear motions. Some effective semiclassical potentials, e.g., centroid potential, which are all formulated in terms of Feynman’s path integral, will be discussed and compared. These semiclassical potentials can be used to directly calculate the quantum canonical partition function without individual Schrödinger’s energy eigenvalues. As a result, path integrations are conventionally performed with Monte Carlo and molecular dynamics sampling techniques. To complement these techniques, we will examine how Kleinert’s variational perturbation (KP) theory can provide a complete theoretical foundation for developing non-sampling/non-stochastic methods to systematically calculate centroid potential. To enable the powerful KP theory to be practical for many-body molecular systems, we have proposed a new path-integral method: automated integration-free path-integral (AIF-PI) method. Due to the integration-free and computationally inexpensive characteristics of our AIF-PI method, we have used it to perform ab initio path-integral calculations of kinetic isotope effects on proton-transfer and RNA-related phosphoryl-transfer chemical reactions. The computational procedure of using our AIF-PI method, along with the features of our new centroid path-integral theory at the minimum of the absolute-zero energy (AMAZE), are also highlighted in this review.

This paper investigates the reduction of backscatter radar cross section (RCS) for a rectangular cavity embedded in the ground plane. The bottom of the cavity is coated by a thin, multilayered radar absorbing material (RAM) with possibly different permittivities. The objective is to minimize the backscatter RCS by the incidence of a plane wave over a single or a set of incident angles. By formulating the scattering problem as a Helmholtz equation with artificial boundary condition, the gradient with respect to the material permittivities is determined efficiently by the adjoint state method, which is integrated into a nonlinear optimization scheme. Numerical example shows the RCS may be significantly reduced.

This paper develops a high-order accurate gas-kinetic scheme in the framework of the finite volume method for the one- and two-dimensional flow simulations, which is an extension of the third-order accurate gas-kinetic scheme [Q.B. Li, K. Xu, and S. Fu, J. Comput. Phys., 229(2010), 6715-6731] and the second-order accurate gas-kinetic scheme [K. Xu, J. Comput. Phys., 171(2001), 289-335]. It is formed by two parts: quartic polynomial reconstruction of the macroscopic variables and fourth-order accurate flux evolution. The first part reconstructs a piecewise cell-center based quartic polynomial and a cell-vertex based quartic polynomial according to the “initial” cell average approximation of macroscopic variables to recover locally the non-equilibrium and equilibrium single particle velocity distribution functions around the cell interface. It is in view of the fact that all macroscopic variables become moments of a single particle velocity distribution function in the gas-kinetic theory. The generalized moment limiter is employed there to suppress the possible numerical oscillation. In the second part, the macroscopic flux at the cell interface is evolved in fourth-order accuracy by means of the simple particle transport mechanism in the microscopic level, i.e. free transport and the Bhatnagar-Gross-Krook (BGK) collisions. In other words, the fourth-order flux evolution is based on the solution (i.e. the particle velocity distribution function) of the BGK model for the Boltzmann equation. Several 1D and 2D test problems are numerically solved by using the proposed high-order accurate gas-kinetic scheme. By comparing with the exact solutions or the numerical solutions obtained the second-order or third-order accurate gas-kinetic scheme, the computations demonstrate that our scheme is effective and accurate for simulating invisid and viscous fluid flows, and the accuracy of the high-order GKS depends on the choice of the (numerical) collision time.

This paper presents a parallel Newton-Krylov-Schwarz method for the numerical simulation of unsteady flows at high Reynolds number around a high-speed train under crosswind. With a realistic train geometry, a realistic Reynolds number, and a realistic wind speed, this is a very challenging computational problem. Because of the limited parallel scalability, commercial CFD software is not suitable for supercomputers with a large number of processors. We develop a Newton-Krylov-Schwarz based fully implicit method, and the corresponding parallel software, for the 3D unsteady incompressible Navier-Stokes equations discretized with a stabilized finite element method on very fine unstructured meshes. We test the algorithm and software for flows passing a train modeled after China’s high-speed train CRH380B, and we also compare our results with results obtained from commercial CFD software. Our algorithm shows very good parallel scalability on a supercomputer with over one thousand processors.

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 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.

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 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.

In this paper, a remapping-free adaptive GRP method for one dimensional (1-D) compressible flows is developed. Based on the framework of finite volume method, the 1-D Euler equations are discretized on moving volumes and the resulting numerical fluxes are computed directly by the GRP method. Thus the remapping process in the earlier adaptive GRP algorithm [17,18] is omitted. By adopting a flexible moving mesh strategy, this method could be applied for multi-fluid problems. The interface of two fluids will be kept at the node of computational grids and the GRP solver is extended at the material interfaces of multi-fluid flows accordingly. Some typical numerical tests show competitive performances of the new method, especially for contact discontinuities of one fluid cases and the material interface tracking of multi-fluid cases.

This article is to discuss the bilinear and linear immersed finite element (IFE) solutions generated from the algebraic multigrid solver for both stationary and moving interface problems. For the numerical methods based on finite difference formulation and a structured mesh independent of the interface, the stiffness matrix of the linear system is usually not symmetric positive-definite, which demands extra efforts to design efficient multigrid methods. On the other hand, the stiffness matrix arising from the IFE methods are naturally symmetric positive-definite. Hence the IFE-AMG algorithm is proposed to solve the linear systems of the bilinear and linear IFE methods for both stationary and moving interface problems. The numerical examples demonstrate the features of the proposed algorithms, including the optimal convergence in both L2 and semi-H1 norms of the IFE-AMG solutions, the high efficiency with proper choice of the components and parameters of AMG, the influence of the tolerance and the smoother type of AMG on the convergence of the IFE solutions for the interface problems, and the relationship between the cost and the moving interface location.

This paper studies convergence analysis of an adaptive finite element algorithm for numerical estimation of some unknown distributed flux in a stationary heat conduction system, namely recovering the unknown Neumann data on interior inaccessible boundary using Dirichlet measurement data on outer accessible boundary. Besides global upper and lower bounds established in [23], a posteriori local upper bounds and quasi-orthogonality results concerning the discretization errors of the state and adjoint variables are derived. Convergence and quasi-optimality of the proposed adaptive algorithm are rigorously proved. Numerical results are presented to illustrate the quasi-optimality of the proposed adaptive method.

In this paper we develop a conservative local discontinuous Galerkin (LDG) method for the Schrödinger-Korteweg-de Vries (Sch-KdV) system, which arises in various physical contexts as a model for the interaction of long and short nonlinear waves. Conservative quantities in the discrete version of the number of plasmons, energy of the oscillations and the number of particles are proved for the LDG scheme of the Sch-KdV system. Semi-implicit time discretization is adopted to relax the time step constraint from the high order spatial derivatives. Numerical results for accuracy tests of stationary traveling soliton, and the collision of solitons are shown. Numerical experiments illustrate the accuracy and capability of the method.

This work proposes a generalized boundary integral method for variable coefficients elliptic partial differential equations (PDEs), including both boundary value and interface problems. The method is kernel-free in the sense that there is no need to know analytical expressions for kernels of the boundary and volume integrals in the solution of boundary integral equations. Evaluation of a boundary or volume integral is replaced with interpolation of a Cartesian grid based solution, which satisfies an equivalent discrete interface problem, while the interface problem is solved by a fast solver in the Cartesian grid. The computational work involved with the generalized boundary integral method is essentially linearly proportional to the number of grid nodes in the domain. This paper gives implementation details for a second-order version of the kernel-free boundary integral method in two space dimensions and presents numerical experiments to demonstrate the efficiency and accuracy of the method for both boundary value and interface problems. The interface problems demonstrated include those with piecewise constant and large-ratio coefficients and the heterogeneous interface problem, where the elliptic PDEs on two sides of the interface are of different types.

The paper is concerned with the unconditional stability and error estimates of fully discrete Galerkin-Galerkin FEMs for the equations of incompressible miscible flows in porous media. We prove that the optimal L2 error estimates hold without any time-step (convergence) conditions, while all previous works require certain time-step restrictions. Theoretical analysis is based on a splitting of the error into two parts: the error from the time discretization of the PDEs and the error from the finite element discretization of the corresponding time-discrete PDEs, which was proposed in our previous work [26, 27]. Numerical results for both two and three-dimensional flow models are presented to confirm our theoretical analysis.

In the present work two component dense semiclassical plasma of protons and electrons is considered. Microscopic and electrodynamic properties of the plasma by molecular dynamic simulation are investigated. For these purposes semiclassical interparticle potential which takes into account quantum mechanical diffraction and symmetry effects is used. The considered range of density of plasma is n = 1022cm−3 to n = 1024cm−3. Fluctuations and dynamic dielectric functions were calculated using velocity autocorrelation functions.

Numerical methods based on gyrocenter gauge kinetic theory are suitable for first principle simulations of high frequency waves in magnetized plasmas. The δf gyrocenter gauge PIC simulation for linear rf wave has been previously realized. In this paper we further develop a full-f nonlinear PIC algorithm appropriate for the nonlinear physics of high frequency waves in magnetized plasmas. Numerical cases of linear rf waves are calculated as a benchmark for the nonlinear GyroGauge code, meanwhile nonlinear rf-wave phenomena are studied. The technique and advantage of the reduction of the numerical noise in this full-f gyrocenter gauge PIC algorithm are also discussed.

This paper presents a new Lagrangian type scheme for solving the Euler equations of compressible gas dynamics. In this new scheme the system of equations is discretized by Runge-Kutta Discontinuous Galerkin (RKDG) method, and the mesh moves with the fluid flow. The scheme is conservative for the mass, momentum and total energy and maintains second-order accuracy. The scheme avoids solving the geometrical part and has free parameters. Results of some numerical tests are presented to demonstrate the accuracy and the non-oscillatory property of the scheme.

In this paper, we revisit the Nested Stochastic Simulation Algorithm (NSSA) for stochastic chemical reacting networks by first proving its strong convergence. We then study a speed up of the algorithm by using the explicit Tau-Leaping method as the Inner solver to approximate invariant measures of fast processes, for which strong error estimates can also be obtained. Numerical experiments are presented to demonstrate the validity of our analysis.