自洽场收敛加速技术比较。

Comparison of self-consistent field convergence acceleration techniques.

机构信息

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

出版信息

J Chem Phys. 2012 Aug 7;137(5):054110. doi: 10.1063/1.4740249.

Abstract

The recently proposed ADIIS and LIST methods for accelerating self-consistent field (SCF) convergence are compared to the previously proposed energy-DIIS (EDIIS) + DIIS technique. We here show mathematically that the ADIIS functional is identical to EDIIS for Hartree-Fock wavefunctions. Convergence failures of EDIIS + DIIS reported in the literature are not reproduced with our codes. We also show that when correctly implemented, the EDIIS + DIIS method is generally better than the LIST methods, at least for the cases previously examined in the literature. We conclude that, among the family of DIIS methods, EDIIS + DIIS remains the method of choice for SCF convergence acceleration.

摘要

最近提出的用于加速自洽场（SCF）收敛的 ADIIS 和 LIST 方法与之前提出的能量-DIIS（EDIIS）+DIIS 技术进行了比较。我们在这里从数学上证明了 ADIIS 泛函对于 Hartree-Fock 波函数与 EDIIS 相同。文献中报道的 EDIIS + DIIS 收敛失败在我们的代码中并未重现。我们还表明，当正确实现时，EDIIS + DIIS 方法通常优于 LIST 方法，至少对于文献中之前检查过的情况是如此。我们的结论是，在 DIIS 方法家族中，EDIIS + DIIS 仍然是 SCF 收敛加速的首选方法。