Department of Chemistry, Duke University, Durham, North Carolina 27708-0354, USA.
J Chem Phys. 2010 Feb 7;132(5):054109. doi: 10.1063/1.3304922.
Based on Pulay's direct inversion iterative subspace (DIIS) approach, we present a method to accelerate self-consistent field (SCF) convergence. In this method, the quadratic augmented Roothaan-Hall (ARH) energy function, proposed recently by Høst and co-workers [J. Chem. Phys. 129, 124106 (2008)], is used as the object of minimization for obtaining the linear coefficients of Fock matrices within DIIS. This differs from the traditional DIIS of Pulay, which uses an object function derived from the commutator of the density and Fock matrices. Our results show that the present algorithm, abbreviated ADIIS, is more robust and efficient than the energy-DIIS (EDIIS) approach. In particular, several examples demonstrate that the combination of ADIIS and DIIS ("ADIIS+DIIS") is highly reliable and efficient in accelerating SCF convergence.
基于 Pulay 的直接迭代空间（DIIS）方法，我们提出了一种加速自洽场（SCF）收敛的方法。在该方法中，最近由 Høst 等人提出的二次增强 Roothaan-Hall（ARH）能量函数[J. Chem. Phys. 129, 124106（2008）]被用作 DIIS 中获得 Fock 矩阵线性系数的最小化目标。这与传统的 Pulay DIIS 不同，后者使用源自密度和 Fock 矩阵的交换子的目标函数。我们的结果表明，当前的算法，缩写为 ADIIS，比能量 DIIS（EDIIS）方法更稳健和高效。特别是，几个例子表明，ADIIS 和 DIIS 的组合（ADIIS+DIIS）在加速 SCF 收敛方面非常可靠和高效。
