用于拟合势能面的插值移动最小二乘法：对一个六维系统应用的分析
Interpolating moving least-squares methods for fitting potential energy surfaces: Analysis of an application to a six-dimensional system.
作者信息
Maisuradze Gia G, Kawano Akio, Thompson Donald L, Wagner Albert F, Minkoff Michael
机构信息
Department of Chemistry, Oklahoma State University, Stillwater, OK 74078, USA.
出版信息
J Chem Phys. 2004 Dec 1;121(21):10329-38. doi: 10.1063/1.1810477.
The basic formal and numerical aspects of different degree interpolated moving least-squares (IMLS) methods are applied to a six-dimensional potential energy surface (PES) of the HOOH molecule, for which an analytic ("exact") potential is available in the literature. The results of systematic investigations of the effects of weight function parameters, the degree and partial degree of IMLS, the number of data points allowed, and the optimal automatic point selection of data points up to full third-degree IMLS fits are reported. With partial reduction of cross terms and automatic point selection the full six-dimensional HOOH PES can be fit over a range of 100 kcal/mol to an accuracy of less than 1 kcal/mol with approximately 1350 ab initio points.
不同次数插值移动最小二乘法（IMLS）的基本形式和数值方面被应用于HOOH分子的六维势能面（PES），文献中可获取该分子的解析（“精确”）势能。报告了关于权函数参数、IMLS次数和偏次数、允许的数据点数以及直至完全三阶IMLS拟合的数据点最优自动选择等影响的系统研究结果。通过部分减少交叉项和自动点选择，全六维的HOOH势能面在100千卡/摩尔的范围内，利用大约1350个从头算点，能够拟合至精度小于1千卡/摩尔。
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