Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.
Repository Usage Stats
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.
Image Interpretation, Computer-Assisted
Published Version (Please cite this version)10.1063/1.3304922
Publication InfoHu, X; & Yang, W (2010). Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function. J Chem Phys, 132(5). pp. 054109. 10.1063/1.3304922. Retrieved from http://hdl.handle.net/10161/3375.
This is constructed from limited available data and may be imprecise. To cite this article, please review & use the official citation provided by the journal.
More InfoShow full item record