Tomographic reconstruction using heuristic Monte Carlo methods

A tomographic reconstruction method based on Monte Carlo random searching guided by the information contained in the projections of radiographed objects is presented. In order to solve the optimization problem, a multiscale algorithm is proposed to reduce computation. The reconstruction is performed in a coarse-to-fine multigrid scale that initializes each resolution level with the reconstruction of the previous coarser level, which substantially improves the performance. The method was applied to a real case reconstructing the internal structure of a small metallic object with internal components, showing excellent results.     

On the Application of the Auxiliary Problem Principle

The auxiliary problem principle (APP) derives from a general theory on decomposition-coordination methods establishing a comprehensive framework for both one-level and two-level methods. In this paper, the results of the two-level methods of APP are specialized for an efficient application to some engineering problems.     

A quantum chemical study on structure of 1,2-bis(diphenylphosphinoyl)ethane and phenol cocrystal

The cocrystal of 1,2-bis(diphenylphosphinoyl)ethane (DPPEO) with phenol (1:1) were studied theoretically with AM1, PM3, MNDO and MINDO/3 semi-empirical methods to elucidate its structure. The bond lengths and angles from theoretical studies of molecule DPPEO/phenol (1:1) were found to be as expected. Theoretical results, concerning with intermolecular van der Waals forces in cocrystal, were compared with the previously obtained experimental data and AM1 results were found to be the best fit for bond lengths and angles of DPPEO/phenol.     

多组态Dirac-Fock方法与准相对论组态相互作用方法的比较研究

利用多组态Dirac-Fock(MCDF)方法与准相对论组态相互作用方法,分别详细计算了低Z、中Z和高Z原子(离子)各个壳层上电子的束缚能、平均轨道半径、总束缚能、激发能、精细结构能级以及类Ne等电子系列离子的2p53s 1,3P1-2p6 1S0跃迁能,并且对这两种方法的结果进行了数值比较.     

使用非单调技术的不精确预条件牛顿类方法解非线性方程组

本文提供了预条件不精确牛顿型方法结合非单调技术解光滑的非线性方程组．在合理的条件下证明了算法的整体收敛性．进一步，基于预条件收敛的性质，获得了算法的局部收敛速率，并指出如何选择势序列保证预条件不精确牛顿型的算法局部超线性收敛速率．     

Stationary entanglement between macroscopic mechanical oscillators

We show that the optomechanical coupling between an optical cavity mode and two movable cavity mirrors is able to entangle two different macroscopic oscillation modes of the mirrors. This continuous variable entanglement is maintained by the light bouncing between the mirrors and is robust against thermal noise. In fact, it could be experimentally demonstrated using present technology. Received 2 September 2002 / Received in final form 10 October 2002 Published online 7 January 2003     

A test problem for molecular dynamics integrators

We derive a test problem for evaluating the ability of time-steppingmethods to preserve the statistical properties of systems inmolecular dynamics. We consider a family of deterministic systemsconsisting of a finite number of particles interacting on acompact interval. The particles are given random initial conditionsand interact through instantaneous energy- and momentum-conservingcollisions. As the number of particles, the particle density,and the mean particle speed go to infinity, the trajectory ofa tracer particle is shown to converge to a stationary Gaussianstochastic process. We approximate this system by one describedby a system of ordinary differential equations and provide numericalevidence that it converges to the same stochastic process. Wesimulate the latter system with a variety of numerical integrators,including the symplectic Euler method, a fourth-order Runge-Kuttamethod, and an energyconserving step-and-project method. Weassess the methods' ability to recapture the system's limitingstatistics and observe that symplectic Euler performs significantlybetter than the others for comparable computational expense.     

Stability and slightly supercritical oscillatory regimes of natural convection in a 8:1 cavity: solution of the benchmark problem by a global Galerkin method

The global Galerkin method is applied to the benchmark problem that considers an oscillatory regime of convection of air in a tall two‐dimensional rectangular cavity. The three most unstable modes of the linearized system of the Boussinesq equations are studied. The converged values of the critical Rayleigh numbers together with the corresponding oscillation frequencies are calculated for each mode. The oscillatory flow regimes corresponding to each of the three modes are approximated asymptotically. No direct time integration is applied. Good agreement with the previously published results obtained by solution of the time‐dependent Boussinesq equations is reported. Copyright © 2004 John Wiley & Sons, Ltd.     

High‐order accurate numerical solutions of incompressible flows with the artificial compressibility method

A high‐order accurate, finite‐difference method for the numerical solution of incompressible flows is presented. This method is based on the artificial compressibility formulation of the incompressible Navier–Stokes equations. Fourth‐ or sixth‐order accurate discretizations of the metric terms and the convective fluxes are obtained using compact, centred schemes. The viscous terms are also discretized using fourth‐order accurate, centred finite differences. Implicit time marching is performed for both steady‐state and time‐accurate numerical solutions. High‐order, spectral‐type, low‐pass, compact filters are used to regularize the numerical solution and remove spurious modes arising from unresolved scales, non‐linearities, and inaccuracies in the application of boundary conditions. The accuracy and efficiency of the proposed method is demonstrated for test problems. Copyright © 2004 John Wiley & Sons, Ltd.