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.     

On General Mixed Quasivariational Inequalities

In this paper, we suggest and analyze several iterative methods for solving general mixed quasivariational inequalities by using the technique of updating the solution and the auxiliary principle. It is shown that the convergence of these methods requires either the pseudomonotonicity or the partially relaxed strong monotonicity of the operator. Proofs of convergence is very simple. Our new methods differ from the existing methods for solving various classes of variational inequalities and related optimization problems. Various special cases are also discussed.     

Augmented Lagrangian Algorithms Based on the Spectral Projected Gradient Method for Solving Nonlinear Programming Problems

The spectral projected gradient method SPG is an algorithm for large-scale bound-constrained optimization introduced recently by Birgin, Martínez, and Raydan. It is based on the Raydan unconstrained generalization of the Barzilai-Borwein method for quadratics. The SPG algorithm turned out to be surprisingly effective for solving many large-scale minimization problems with box constraints. Therefore, it is natural to test its perfomance for solving the sub-problems that appear in nonlinear programming methods based on augmented Lagrangians. In this work, augmented Lagrangian methods which use SPG as the underlying convex-constraint solver are introduced (ALSPG) and the methods are tested in two sets of problems. First, a meaningful subset of large-scale nonlinearly constrained problems of the CUTE collection is solved and compared with the perfomance of LANCELOT. Second, a family of location problems in the minimax formulation is solved against the package FFSQP.     

Diffusion in poro‐plastic media

A model is developed for the flow of a slightly compressible fluid through a saturated inelastic porous medium. The initial‐boundary‐value problem is a system that consists of the diffusion equation for the fluid coupled to the momentum equation for the porous solid together with a constitutive law which includes a possibly hysteretic relation of elasto‐visco‐plastic type. The variational form of this problem in Hilbert space is a non‐linear evolution equation for which the existence and uniqueness of a global strong solution is proved by means of monotonicity methods. Various degenerate situations are permitted, such as incompressible fluid, negligible porosity, or a quasi‐static momentum equation. The essential sufficient conditions for the well‐posedness of the system consist of an ellipticity condition on the term for diffusion of fluid and either a viscous or a hardening assumption in the constitutive relation for the porous solid. Copyright © 2004 John Wiley & Sons, Ltd.