关于用于加速收敛的 LIST 方法和 DIIS 方法的等效性。

On the equivalence of LIST and DIIS methods for convergence acceleration.

作者信息

Garza Alejandro J, Scuseria Gustavo E

机构信息

Department of Chemistry, Rice University, Houston, Texas 77251-1892, USA.

Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia.

出版信息

J Chem Phys. 2015 Apr 28;142(16):164104. doi: 10.1063/1.4919283.

DOI:10.1063/1.4919283

PMID:25933749

Abstract

Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We, here, demonstrate the mathematical equivalence between the recently proposed family of LIST methods [Wang et al., J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3045 (2011)] and the general form of Pulay's DIIS [Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982)] with specific error vectors. Our results also explain the differences in performance among the various LIST methods.

摘要

自洽场外推方法在量子化学和电子结构理论中起着关键作用。在此，我们证明了最近提出的LIST方法族[Wang等人，《化学物理杂志》134, 241103 (2011); Y. K. Chen和Y. A. Wang，《化学理论与计算杂志》7, 3045 (2011)]与具有特定误差向量的Pulay的DIIS的一般形式[《化学物理快报》73, 393 (1980); 《计算化学杂志》3, 556 (1982)]之间的数学等价性。我们的结果还解释了各种LIST方法在性能上的差异。