Method of calculating band shape for molecular electronic spectra

A method for approximating the band shape of molecular electronic transitions based on a single geometric configuration is described. The band shape is modeled using an empirical parameter to estimate the width at half-height for each transition. In addition to generating a shape for allowed transitions, a procedure is developed for approximating the oscillator strength for the symmetry forbidden bands. The results obtained using these two approximations are then compared with experimental spectra and to the results obtained from stochastic methods for simple organic molecules, such as benzene, naphthalene, and the diazobenzenes. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 781–796, 1998     

Stochastic dynamics simulation of alanine dipeptide: Including solvation interaction determined by boundary element method

A merger of the Poisson–Boltzmann equation and stochastic dynamics simulation is examined using illustrative calculations of alanine dipeptide. The boundary element method (BEM) is used to calculate the hydration forces acting on the solute molecule based on the surroundings. Computational efficiency is achieved by the use of a simple hydration model and a coarse boundary element. Nonetheless, the conformational distribution obtained from this new method is reasonable compared with other theoretical and computational results. Detailed analysis has been accomplished in terms of the hydration interactions and solvation energies. The results indicate that the new simulation method provides an obvious improvement over the conventional stochastic dynamics simulation technique. The further improvement of the hydration model and future application to large molecules are also discussed. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 : 1440–1449, 1997     

M-ary information processing via an optimal nonlinear detector

This paper presents a novel approach of M-ary baseband pulse amplitude modulated signal processing via a parameter-optimized nonlinear dynamic system.This nonlinear system usually shows the phenomenon of stochastic resonance by adding noise.To thoroughly discuss the signal processing performance of the nonlinear system,we tune the system parameters to obtain a nonlinear detector with optimal performance.For characterizing the output of the nonlinear system,the derivation of the probability of detection error is given by the system response speed and the probability density function of the nonlinear system output.By varying the noise intensity with fixed system parameters,the phenomenon of stochastic resonance is shown and by tuning the system parameters with fixed noise,the probability of detection error is minimized and the nonlinear system is optimized.The detection performance of the two cases is compared with the theoretical probability of detection error,which is validated by numerical simulation.     

Effect of Asymmetric Potential and Gaussian Colored Noise on Stochastic Resonance

The phenomenon of stochastic resonance (SR) in a bistable nonlinear system is studied when the system is driven by the asymmetric potential and additive Gaussian colored noise. Using the unified colored noise approximation method, the additive Gaussian colored noise can be simplified to additive Gaussian white noise. The signal-to-noise ratio (SNR) is calculated according to the generalized two-state theory (shown in [H.S. Wio and S. Bouzat, Brazilian J.Phys. 29 (1999) 136]). We find that the SNR increases with the proximity of a to zero. In addition, the correlation time τ between the additive Gaussian colored noise is also an ingredient to improve SR. The shorter the correlation time τ between the Gaussian additive colored noise is, the higher of the peak value of SNR.     

复杂随机系统的生存性问题研究

为了刻画复杂随机系统的理性决策,提出了复杂随机系统的生存性及不变性的概念,给出并证明了复杂随机系统的生存性定理及不变性定理.并提出了均方相依锥,生存域与不变域的概念.得到了与文献中的一致的结论.     

On the Blum-Hanson theorem for quantum quadratic processes

In this paper an analog of the Blum-Hanson theorem for quantum quadratic processes on the von Neumann algebra is proved, i.e., it is established that the following conditions are equivalent:

Variational Inference for Stochastic Differential Equations

The statistical inference of the state variable and the drift function of stochastic differential equations (SDE) from sparsely sampled observations are discussed herein. A variational approach is used to approximate the distribution over the unknown path of the SDE conditioned on the observations. This approach also provides approximations for the intractable likelihood of the drift. The method is combined with a nonparametric Bayesian approach which is based on a Gaussian process prior over drift functions.     

基于蒙特卡罗随机有限元方法的随机多孔介质内流体自然对流不确定性研究

为分析孔隙率不确定性对多孔介质方腔内自然对流换热的影响,发展了一种基于KL（Karhunen-Loeve展开）-蒙特卡罗随机有限元算法的随机多孔介质内自然对流不确定性分析数理模型及有限元数值模拟程序框架。通过K-L展开及基于拉丁抽样法生成多孔介质孔隙率随机实现,并耦合多孔介质自然对流有限元程序,进行随机多孔介质内自然对流传热数值模拟,得出了多孔介质内流场与温度场平均值与标准偏差,并分析了孔隙率不确定性条件下Da数对Nu数的影响。结果表明,孔隙率不确定性对多孔介质方腔内自然对流有重要影响。随机多孔介质内流场及温度场与确定性条件下的流场及温度场存在一定偏差,Nu数标准偏差随着Da的增大先增大后减小。     

Optimal design accounting for uncertainty in loading amplitudes: A numerical investigation

A numerical investigation is performed addressing the optimal design of stiff structures accounting for uncertainty in loading amplitudes. A minimum volume problem is endowed with a stochastic compliance constraint handling normal distributions and solved adopting mathematical programming. The formulation, originally conceived for a single load case, is extended to handle multiple load cases. Numerical simulations are performed to test the proposed algorithms, pointing out features of the numerical procedures and peculiarities of the stochastic-based optimal solutions achieved for different values of the second-order moments. Comparisons with respect to conventional deterministic layouts are provided as well.     

含时滞反馈与涨落质量的记忆阻尼系统的随机共振

针对具有记忆效应的欠阻尼系统, 存在时滞反馈与涨落质量, 本文主要研究了其输出稳态响应振幅的随机共振效应. 首先通过引入新变量和运用小时滞近似展开理论, 将具有非马尔科夫特性的原系统转化为等价的两维马尔科夫线性系统, 再利用Shapiro-Loginov公式和Laplace变换获得了系统响应的一阶稳态矩和稳态响应振幅的解析表达式. 结果表明: 当系统参数满足Routh-Hurwitz稳定条件时, 稳态响应振幅随质量涨落噪声强度、周期驱动信号频率以及时滞的变化均存在随机共振现象, 其中随机多共振现象也被观察到. 在适当范围内, 通过控制时滞反馈, 系统的随机共振效应随着时滞的增大而增强, 而较长的记忆时间及增大阻尼参数均对共振行为呈现抑制作用.有效调控时滞反馈与记忆效应的变化关系将有助于增强系统对周期驱动信号的响应强度. 最后, 通过数值模拟计算验证了理论结果的有效性.