Quantum dynamics for the D＋OD＋ reaction at the collision energy range of 0.0-1.0 eV was studied on an accurate ab initio potential energy surface. Both of the endothermic abstraction （D＋OD＋-→O＋＋D2） and thermo...Quantum dynamics for the D＋OD＋ reaction at the collision energy range of 0.0-1.0 eV was studied on an accurate ab initio potential energy surface. Both of the endothermic abstraction （D＋OD＋-→O＋＋D2） and thermoneutral exchange （D＋OD＋--＊D＋OD＋） channels were investigated from the same set of time-dependent quantum wave packets method under cen- trifugal sudden approximation. The reaction probability dependence with collision energy, the integral cross sections, and the thermal rate constant of the both channels are calculated. It is found that there is a convex structure in the reaction path of the exchange reaction. The calculated time evolution of the wave packet distribution at J=0 clearly indicates that the convex structure significantly influences the dynamics of the exchange and abstraction channels of title reaction.展开更多
In this paper, a new trust region algorithm for unconstrained LC1 optimization problems is given. Compare with those existing trust regiion methods, this algorithm has a different feature: it obtains a stepsize at eac...In this paper, a new trust region algorithm for unconstrained LC1 optimization problems is given. Compare with those existing trust regiion methods, this algorithm has a different feature: it obtains a stepsize at each iteration not by soloving a quadratic subproblem with a trust region bound, but by solving a system of linear equations. Thus it reduces computational complexity and improves computation efficiency. It is proven that this algorithm is globally convergent and locally superlinear under some conditions.展开更多
In this paper, an ODE-type trust region algorithm for solving a class of nonlinear complementarity problems is proposed. A feature of this algorithm is that only the solution of linear systems of equations is required...In this paper, an ODE-type trust region algorithm for solving a class of nonlinear complementarity problems is proposed. A feature of this algorithm is that only the solution of linear systems of equations is required at each iteration, thus avoiding the need for solving a quadratic subproblem with a trust region bound. Under some conditions, it is proven that this algorithm is globally and locally superlinear convergent. The limited numerical examples show its efficiency.展开更多
Based on a transformed Painlev~ property and the variable separated ODE method, a function transfor- mation method is proposed to search for exact solutions of some partial differential equations （PDEs） with hyperbo...Based on a transformed Painlev~ property and the variable separated ODE method, a function transfor- mation method is proposed to search for exact solutions of some partial differential equations （PDEs） with hyperbolic or exponential functions. This approach provides a more systematical and convenient handling of the solution process of this kind of nonlinear equations. Its key point is to eradicate the hyperbolic or exponential terms by a transformed Painleve property and reduce the given PDEs to a variable-coefficient the resulting equations by some methods. As an application, are formally derived. ordinary differential equations, then we seek for solutions to exact solutions for the combined sinh-cosh-Gordon equation展开更多
In this paper, an extended Riccati sub-ODE method is proposed to establish new exact solutions for fractional differential-difference equations in the sense of modified Riemann-Liouville derivative. By a fractional co...In this paper, an extended Riccati sub-ODE method is proposed to establish new exact solutions for fractional differential-difference equations in the sense of modified Riemann-Liouville derivative. By a fractional complex transformation, a given fractional differential-difference equation can be turned into another differential-difference equation of integer order. The validity of the method is illustrated by applying it to solve the fractional Hybrid lattice equation and the fractional relativistic Toda lattice system. As a result, some new exact solutions including hyperbolic function solutions, trigonometric function solutions and rational solutions are established.展开更多
Computer simulation with Monte Carlo is an important tool to investigate the function and equilibrium properties of many biological and soft matter materials solvable in solvents.The appropriate treatment of long-rang...Computer simulation with Monte Carlo is an important tool to investigate the function and equilibrium properties of many biological and soft matter materials solvable in solvents.The appropriate treatment of long-range electrostatic interaction is essential for these charged systems,but remains a challenging problem for large-scale simulations.We develop an efficient Barnes-Hut treecode algorithm for electrostatic evaluation in Monte Carlo simulations of Coulomb many-body systems.The algorithm is based on a divide-and-conquer strategy and fast update of the octree data structure in each trial move through a local adjustment procedure.We test the accuracy of the tree algorithm,and use it to perform computer simulations of electric double layer near a spherical interface.It is shown that the computational cost of the Monte Carlo method with treecode acceleration scales as log N in each move.For a typical system with ten thousand particles,by using the new algorithm,the speed has been improved by two orders of magnitude from the direct summation.展开更多
This paper introduces several algorithms for signal estimation using binary-valued outputsensing.The main idea is derived from the empirical measure approach for quantized identification,which has been shown to be con...This paper introduces several algorithms for signal estimation using binary-valued outputsensing.The main idea is derived from the empirical measure approach for quantized identification,which has been shown to be convergent and asymptotically efficient when the unknown parametersare constants.Signal estimation under binary-valued observations must take into consideration oftime varying variables.Typical empirical measure based algorithms are modified with exponentialweighting and threshold adaptation to accommodate time-varying natures of the signals.Without anyinformation on signal generators,the authors establish estimation algorithms,interaction between noisereduction by averaging and signal tracking,convergence rates,and asymptotic efficiency.A thresholdadaptation algorithm is introduced.Its convergence and convergence rates are analyzed by using theODE method for stochastic approximation problems.展开更多
文摘Quantum dynamics for the D＋OD＋ reaction at the collision energy range of 0.0-1.0 eV was studied on an accurate ab initio potential energy surface. Both of the endothermic abstraction （D＋OD＋-→O＋＋D2） and thermoneutral exchange （D＋OD＋--＊D＋OD＋） channels were investigated from the same set of time-dependent quantum wave packets method under cen- trifugal sudden approximation. The reaction probability dependence with collision energy, the integral cross sections, and the thermal rate constant of the both channels are calculated. It is found that there is a convex structure in the reaction path of the exchange reaction. The calculated time evolution of the wave packet distribution at J=0 clearly indicates that the convex structure significantly influences the dynamics of the exchange and abstraction channels of title reaction.
文摘In this paper, a new trust region algorithm for unconstrained LC1 optimization problems is given. Compare with those existing trust regiion methods, this algorithm has a different feature: it obtains a stepsize at each iteration not by soloving a quadratic subproblem with a trust region bound, but by solving a system of linear equations. Thus it reduces computational complexity and improves computation efficiency. It is proven that this algorithm is globally convergent and locally superlinear under some conditions.
基金Supported by the Natural Science Foundation of Hainan Province(80552)
文摘In this paper, an ODE-type trust region algorithm for solving a class of nonlinear complementarity problems is proposed. A feature of this algorithm is that only the solution of linear systems of equations is required at each iteration, thus avoiding the need for solving a quadratic subproblem with a trust region bound. Under some conditions, it is proven that this algorithm is globally and locally superlinear convergent. The limited numerical examples show its efficiency.
基金Supported by National Natural Science Foundation of China under Grant No.10926057 Foundation of Zhejiang Educational Committee under Grant No.Y200908784
文摘Based on a transformed Painlev~ property and the variable separated ODE method, a function transfor- mation method is proposed to search for exact solutions of some partial differential equations （PDEs） with hyperbolic or exponential functions. This approach provides a more systematical and convenient handling of the solution process of this kind of nonlinear equations. Its key point is to eradicate the hyperbolic or exponential terms by a transformed Painleve property and reduce the given PDEs to a variable-coefficient the resulting equations by some methods. As an application, are formally derived. ordinary differential equations, then we seek for solutions to exact solutions for the combined sinh-cosh-Gordon equation
文摘In this paper, an extended Riccati sub-ODE method is proposed to establish new exact solutions for fractional differential-difference equations in the sense of modified Riemann-Liouville derivative. By a fractional complex transformation, a given fractional differential-difference equation can be turned into another differential-difference equation of integer order. The validity of the method is illustrated by applying it to solve the fractional Hybrid lattice equation and the fractional relativistic Toda lattice system. As a result, some new exact solutions including hyperbolic function solutions, trigonometric function solutions and rational solutions are established.
基金supported by National Natural Science Foundation of China (Grant Nos.11101276 and 91130012)the support from the Alexander von Humboldt Foundation for a research stay at the Institute of Compututional Physics,University of Stuttgart
文摘Computer simulation with Monte Carlo is an important tool to investigate the function and equilibrium properties of many biological and soft matter materials solvable in solvents.The appropriate treatment of long-range electrostatic interaction is essential for these charged systems,but remains a challenging problem for large-scale simulations.We develop an efficient Barnes-Hut treecode algorithm for electrostatic evaluation in Monte Carlo simulations of Coulomb many-body systems.The algorithm is based on a divide-and-conquer strategy and fast update of the octree data structure in each trial move through a local adjustment procedure.We test the accuracy of the tree algorithm,and use it to perform computer simulations of electric double layer near a spherical interface.It is shown that the computational cost of the Monte Carlo method with treecode acceleration scales as log N in each move.For a typical system with ten thousand particles,by using the new algorithm,the speed has been improved by two orders of magnitude from the direct summation.
基金supported in part by the National Science Foundation under ECS-0329597 and DMS-0624849in part by the Air Force Office of Scientific Research under FA9550-10-1-0210+2 种基金supported by the National Science Foundation under DMS-0907753 and DMS-0624849in part by the Air Force Office of Scientific Research under FA9550-10-1-0210supported in part by a research grant from the Australian Research Council
文摘This paper introduces several algorithms for signal estimation using binary-valued outputsensing.The main idea is derived from the empirical measure approach for quantized identification,which has been shown to be convergent and asymptotically efficient when the unknown parametersare constants.Signal estimation under binary-valued observations must take into consideration oftime varying variables.Typical empirical measure based algorithms are modified with exponentialweighting and threshold adaptation to accommodate time-varying natures of the signals.Without anyinformation on signal generators,the authors establish estimation algorithms,interaction between noisereduction by averaging and signal tracking,convergence rates,and asymptotic efficiency.A thresholdadaptation algorithm is introduced.Its convergence and convergence rates are analyzed by using theODE method for stochastic approximation problems.
