Delocalization corrections to the strictly localized molecular orbitals: A linearized SCF approximation

An explicit formula is derived for calculating the delocalization corrections (tails) to be added to the strictly localized bond orbitals. It was obtained by solving analytically the SCF problem for the interbond interactions in a linearized approximation. The model calculations at the CNDO/2 level show that this simple approach is sufficient to account for the molecular conformations.     

Many-body and quantum effects in the surface tension and surface energy of liquid neon and argon using the Fowler’s approximation

The Fowler’s expression for calculation of the reduced surface tension and surface energy has been used with Lennard-Jones (LJ) and two-body Hartree-Fock dispersion (HFD)-like potentials for neon and argon, respectively. The required radial distribution functions (RDFs) have been used from two recently determined expressions in the literature and a new equation proposed in this work. Quantum corrections for neon system have been considered using the Feynman-Hibbs (FH) and Wigner-Kirkwood (WK) approaches. To take many-body forces into account for argon system, the simple three-body potentials of Wang and Sadus (2006) [33] and Hauschild and Prausnitz (1993) [30] used with the HFD-like potential without requiring an expensive three-body calculation. The results show that the quantum and three-body effects improve the prediction of the surface tension of liquid neon and argon using the Fowler’s expression.     

Algorithms for nonlinear piecewise polynomial approximation: Theoretical aspects

In this article algorithms are developed for nonlinear -term Courant element approximation of functions in ( ) on bounded polygonal domains in . Redundant collections of Courant elements, which are generated by multilevel nested triangulations allowing arbitrarily sharp angles, are investigated. Scalable algorithms are derived for nonlinear approximation which both capture the rate of the best approximation and provide the basis for numerical implementation. Simple thresholding criteria enable approximation of a target function to optimally high asymptotic rates which are determined and automatically achieved by the inherent smoothness of . The algorithms provide direct approximation estimates and permit utilization of the general Jackson-Bernstein machinery to characterize -term Courant element approximation in terms of a scale of smoothness spaces (-spaces) which govern the approximation rates.

     

The Lower Bounds of Eigenvalues by the Wilson Element in Any Dimension

In this paper, we analyze the Wilson element method of the eigenvalue problem in arbitrary dimensions by combining a new technique recently developed in [10] and the a posteriori error result. We prove that the discrete eigenvalues are smaller than the exact ones.     

薄板弯曲分析的节点积分高阶无网格法

采用高阶无网格法求解薄板弯曲问题,在已发展的线性曲率光顺方案的基础上,通过引入泰勒展开技术,建立了能够精确再现纯弯曲和线性弯曲模式的节点积分方法。与之相比,目前无网格薄板分析主要采用的节点积分方法仅能精确再现纯弯曲模式。数值结果表明,本文方法可精确通过纯弯曲和线性弯曲试验,且能得到光滑、无振荡的弯矩场。与标准的高斯积分方法和目前已存在的节点积分方法相比,本文方法在计算精度、效率以及弯矩分布等方面均展现出显著优势。