Improved SCF convergence acceleration

作者：P. Pulay · 发表于：Journal of Computational Chemistry · 年份：1982 · DOI：10.1002/jcc.540030413 · 被引用次数：1327 · 研究领域：Advanced Adaptive Filtering Techniques、Matrix Theory and Algorithms、Image and Signal Denoising Methods

Abstract An improved version of the direct inversion in the iterative subspace algorithm is developed. The method is significantly more efficient than the previous version, and is applicable to intrinsically divergent or slowly convergent cases. Comparisons indicate that the method is superior to the recently proposed quadratically convergent ( QC – SCF ) method of Bacskay.