Robust and variational fitting: Removing the four-center integrals from center stage in quantum chemistry
Robust and variational fitting: Removing the four-center integrals from center stage in quantum chemistry
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DOI：
10.1016/s0166-1280(00)00528-5
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发表时间：
2000-09-08
影响因子：
--
通讯作者：
Dunlap, BI
中科院分区：
文献类型：
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作者：
Dunlap, BI
我们有兴趣发展非常快速和非常准确的第一性原理分子动力学。我们正在开发的方法是强大的和变分拟合。拟合可以在量子化学中以许多方式有效地使用，而不仅仅是优化和生成分子轨道，只要拟合是变分的，即与变分原理相容。稳健变分拟合除了是变分的之外，还将目标函数校正到由于拟合而产生的误差的一阶。因此，可以以产生分子轨道和原子基组的相同方式产生稳健的和变分的拟合和拟合基组。鲁棒变分分辨率的身份的方法，以及分析处理Kohn-Sham交换和倾斜自旋的情况下，在一般的治疗磁性和自旋轨道相互作用的方法。出版社：Elsevier Science B. V.
We are interested in developing very fast and very accurate first-principles molecular dynamics. The approach that we are developing is robust and variational fitting. Fitting can be used effectively in quantum chemistry in many ways beyond optimizing and generating molecular orbitals, provided the fits are variational, i.e. compatible with the variational principle. Robust-variational fits, in addition to being variational, correct the target function to first order in the error made due to fitting. Thus robust and variational fits and fitting-basis sets can be generated in the same manner that molecular orbitals and atomic-basis sets are generated. Robust-variational resolution-of-the-identity methods are described as well as methods for analytically treating Kohn-Sham exchange and the case of canted spins in a general treatment of magnetism and with the spin-orbit interaction. Published by Elsevier Science B.V.