Coupled Navier–Stokes—Molecular dynamics simulations using a multi‐physics flow simulation framework

Simulation of nano‐scale channel flows using a coupled Navier–Stokes/Molecular Dynamics (MD) method is presented. The flow cases serve as examples of the application of a multi‐physics computational framework put forward in this work. The framework employs a set of (partially) overlapping sub‐domains in which different levels of physical modelling are used to describe the flow. This way, numerical simulations based on the Navier–Stokes equations can be extended to flows in which the continuum and/or Newtonian flow assumptions break down in regions of the domain, by locally increasing the level of detail in the model. Then, the use of multiple levels of physical modelling can reduce the overall computational cost for a given level of fidelity. The present work describes the structure of a parallel computational framework for such simulations, including details of a Navier–Stokes/MD coupling, the convergence behaviour of coupled simulations as well as the parallel implementation. For the cases considered here, micro‐scale MD problems are constructed to provide viscous stresses for the Navier–Stokes equations. The first problem is the planar Poiseuille flow, for which the viscous fluxes on each cell face in the finite‐volume discretization are evaluated using MD. The second example deals with fully developed three‐dimensional channel flow, with molecular level modelling of the shear stresses in a group of cells in the domain corners. An important aspect in using shear stresses evaluated with MD in Navier–Stokes simulations is the scatter in the data due to the sampling of a finite ensemble over a limited interval. In the coupled simulations, this prevents the convergence of the system in terms of the reduction of the norm of the residual vector of the finite‐volume discretization of the macro‐domain. Solutions to this problem are discussed in the present work, along with an analysis of the effect of number of realizations and sample duration. The averaging of the apparent viscosity for each cell face, i.e. the ratio of the shear stress predicted from MD and the imposed velocity gradient, over a number of macro‐scale time steps is shown to be a simple but effective method to reach a good level of convergence of the coupled system. Finally, the parallel efficiency of the developed method is demonstrated. Copyright © 2009 John Wiley & Sons, Ltd.     

Resonances of a hydrogen atom in strong parallel electric and magnetic fields using B-spline basis sets

The B-spline basis set plus complex scaling method is applied to the numerical calculation of the exact resonance parameters Er and Г/2 of a hydrogen atom in parallel electric and magnetic fields. The method can calculate the ground and higher excited resonances accurately and efficiently. The resonance parameters with accuracies of 10^-9 - 10^-12 for hydrogen atom in parallel fields with different field strengths and symmetries are presented and compared with previous ones. Extension to the calculation of Rydberg atom in crossed electric and magnetic fields and of atomic double excited states in external electric fields is discussed.     

A potential integration method for Birkhoffian system

This paper is intended to apply the potential integration method to the differential equations of the Birkhoffian system. The method is that, for a given Birkhoffian system, its differential equations are first rewritten as 2n first-order differential equations. Secondly, the corresponding partial differential equations are obtained by potential integration method and the solution is expressed as a complete integral. Finally, the integral of the system is obtained.     

Small Ball Probabilities of Fractional Brownian Sheets via Fractional Integration Operators

We investigate the small ball problem for d-dimensional fractional Brownian sheets by functional analytic methods. For this reason we show that integration operators of Riemann–Liouville and Weyl type are very close in the sense of their approximation properties, i.e., the Kolmogorov and entropy numbers of their difference tend to zero exponentially. This allows us to carry over properties of the Weyl operator to the Riemann–Liouville one, leading to sharp small ball estimates for some fractional Brownian sheets. In particular, we extend Talagrand's estimate for the 2-dimensional Brownian sheet to the fractional case. When passing from dimension 1 to dimension d2, we use a quite general estimate for the Kolmogorov numbers of the tensor products of linear operators.     

Exact Gaussian expansions of Slater-type atomic orbitals

Three exact Slater-type function (STO) integral transforms are presented. The STO-NG basis set can then be developed using either only 1s Gaussian functions, the same Gaussian exponents for each shell, or using the first Gaussian of each symmetry. The use of any of these three alternatives depends only on appropriate numerical integration techniques.     

8 mm二次谐波回旋速调管放大器双阳极磁控注入电子枪的设计

 计算了8 mm二次谐波回旋速调管双阳极电子枪的设计参数，根据这些参数，采用EGUN软件进行模拟和优化，设计出了一只双阳极磁控注入电子枪，该枪的电子束纵横速度比为1.45，速度零散为5.4%，并讨论了电极形状、磁场分布、电流、控制极电压和第二阳极电压对电子注性能的影响，结果发现电子注对这些影响因子非常敏感，设计中应对它们进行充分优化。     

Parallelizing Tabu Search on a Cluster of Heterogeneous Workstations

In this paper, we present the parallelization of tabu search on a network of workstations using PVM. Two parallelization strategies are integrated: functional decomposition strategy and multi-search threads strategy. In addition, domain decomposition strategy is implemented probabilistically. The performance of each strategy is observed and analyzed. The goal of parallelization is to speedup the search in finding better quality solutions. Observations support that both parallelization strategies are beneficial, with functional decomposition producing slightly better results. Experiments were conducted for the VLSI cell placement, an NP-hard problem, and the objective was to achieve the best possible solution in terms of interconnection length, timing performance (circuit speed), and area. The multiobjective nature of this problem is addressed using a fuzzy goal-based cost computation.     

An approximation algorithm for the generalized assignment problem

The generalized assignment problem can be viewed as the following problem of scheduling parallel machines with costs. Each job is to be processed by exactly one machine; processing jobj on machinei requires timep _ij and incurs a cost ofc _ij ; each machinei is available forT _i time units, and the objective is to minimize the total cost incurred. Our main result is as follows. There is a polynomial-time algorithm that, given a valueC, either proves that no feasible schedule of costC exists, or else finds a schedule of cost at mostC where each machinei is used for at most 2T _i time units.We also extend this result to a variant of the problem where, instead of a fixed processing timep _ij , there is a range of possible processing times for each machine—job pair, and the cost linearly increases as the processing time decreases. We show that these results imply a polynomial-time 2-approximation algorithm to minimize a weighted sum of the cost and the makespan, i.e., the maximum job completion time. We also consider the objective of minimizing the mean job completion time. We show that there is a polynomial-time algorithm that, given valuesM andT, either proves that no schedule of mean job completion timeM and makespanT exists, or else finds a schedule of mean job completion time at mostM and makespan at most 2T. Research partially supported by an NSF PYI award CCR-89-96272 with matching support from UPS, and Sun Microsystems, and by the National Science Foundation, the Air Force Office of Scientific Research, and the Office of Naval Research, through NSF grant DMS-8920550.Research supported in part by a Packard Fellowship, a Sloan Fellowship, an NSF PYI award, and by the National Science Foundation, the Air Force Office of Scientific Research, and the Office of Naval Research, through NSF grant DMS-8920550.