Analytical gradients of the second‐order Møller–Plesset energy using Cholesky decompositions

An algorithm for computing analytical gradients of the second‐order Møller–Plesset (MP2) energy using density fitting (DF) is presented. The algorithm assumes that the underlying canonical Hartree–Fock reference is obtained with the same auxiliary basis set, which we obtain by Cholesky decomposition (CD) of atomic electron repulsion integrals. CD is also used for the negative semidefinite MP2 amplitude matrix. Test calculations on the weakly interacting dimers of the S22 test set (Jure?ka et al., Phys. Chem. Chem. Phys. 2006, 8, 1985) show that the geometry errors due to the auxiliary basis set are negligible. With double‐zeta basis sets, the error due to the DF approximation in intermolecular bond lengths is better than 0.1 pm. The computational time is typically reduced by a factor of 6–7. © 2013 Wiley Periodicals, Inc.     

A Gautschi time-stepping approach to optimal control of the wave equation

A Gautschi time-stepping scheme for optimal control of linear second order systems is proposed and analyzed. Convergence rates are proved and shown to be valid in numerical experiments. The temporal discretization is combined with finite element and spectral based spatial discretizations, which are compared among themselves.     

EXACT EVALUATIONS OF FINITE TRIGONOMETRIC SUMS BY SAMPLING THEOREMS

We use the sampling representations associated with Sturm-Liouville difference operators to derive generalized integral-valued trigonometric sums. This extends the known results where zeros of Chebyshev polynomials of the first kind are involved to the use of the eigenvalues of difference operators, which leads to new identities. In these identities Bernoulli’s numbers play a role similar to that of Euler’s in the old ones. Our technique differs from that of Byrne-Smith (1997) and Berndt-Yeap (2002).     

梯度下降法在沉积物粒度分布拟合中的应用

结合实测数据,以三个对数正态分布函数的和函数为拟合函数,以梯度下降法为主要方法,对沉积物粒度分布进行了数据拟合,通过数值实验我们发现:利用梯度下降法可以有效地优化分布函数的各参数,实现拟合残差的稳步持续减小,具有良好的可操作性,拟合效果是令人满意的,它为我们进行数据拟合提供了一条新的思路,同时此方法也可以推广到解决其他极值问题.     

曲线拟合的广义最小一乘法

介绍了最小一乘法的方程式解法;讨论了这种方程式解法与最小一乘逼近之间的关系;说明了它不仅适用于线性函数类也适用于非线性函数类的最佳逼近的实现;提出了零偏差点附近数据变化的两个重要特征;建立了一种具有"人为"因素的广义最小一乘法;并给出了该法在预测方面的几个应用实例.     

高速飞行环境下卫星导航信息滞后补偿方法

为了解决高速飞行环境下卫星导航信息滞后严重影响导航精度和性能的问题,研究了一种基于曲线拟合技术的滞后补偿方法.针对高速飞行环境下导航参数的变化情况,分别采用抛物线和三次抛物线来拟合卫星导航系统的输出信息,推导获得抛物线和三次抛物线的各项系数,进而研究获得卫星导航信息滞后的补偿算法.仿真结果表明,尽管卫星导航输出的滞后时间长达0.8 s,采用该滞后补偿方法可以使捷联惯导/卫星组合导航的水平位置精度达到±0.6”,高度精度达到±18.9 m,速度精度达到士0.15m/s.因此该方法能够有效补偿卫星导航系统的输出滞后,具有良好的工程应用前景.     

PLS分析与RBF神经网络耦合环境模型

鉴于城市大气环境质量受到诸多复杂因素影响,且各因素间存在多重相关性,本文将偏最小二乘(PLS)分析与人工神经网络径向基网络(RBF)耦合,建立偏最小二乘径向基神经网络模型(PLSRBF),应用于贵阳大气环境质量的检验和预测。实例表明:PLSRBF模型可对原多自变量模型进行降维简化,并可有效提取解释变量信息,防止信息丢失,且具有较强的拟合能力。     

改进的GM（1,1）幂模型及其参数优化

为了提高灰色GM（1,1）幂模型的拟合精度,对灰色GM（1,1）幂模型的背景值进行了改进,建立了一类改进GM（1,1）幂模型.利用粒子群优化算法给出了改进GM（1,1）幂模型的参数优化.实例分析结果表明基于粒子群算法的改进的GM（1,1）幂模型具有更高的预测和拟合精度.     

New fifth‐order two‐derivative Runge‐Kutta methods with constant and frequency‐dependent coefficients

Two‐derivative Runge‐Kutta methods are Runge‐Kutta methods for problems of the form y′ = f(y) that include the second derivative y′′ = g(y) = f ′(y)f(y) and were developed in the work of Chan and Tsai. In this work, we consider explicit methods and construct a family of fifth‐order methods with three stages of the general case that use several evaluations of f and g per step. For problems with oscillatory solution and in the case that a good estimate of the dominant frequency is known, methods with frequency‐dependent coefficients are used; there are several procedures for constructing such methods. We give the general framework for the construction of methods with variable coefficients following the approach of Simos. We modify the above family to derive methods with frequency‐dependent coefficients following this approach as well as the approach given by Vanden Berghe. We provide numerical results to demonstrate the efficiency of the new methods using three test problems.