Comparison of self-consistent field convergence acceleration techniques
Garza, Alejandro J.; Scuseria, Gustavo E.
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.