Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.

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.

Hall conditions for edge-weighted bipartite graphs

A weighted variant of Hall's condition for the existence of matchings is shown to be equivalent to the existence of a matching in a lexicographic product. This is used to introduce characterizations of those bipartite graphs whose edges may be replicated so as to yield semiregular multigraphs or, equivalently, semiregular edge-weightings. Such bipartite graphs will be called semiregularizable. Some infinite families of semiregularizable trees are described and all semiregularizable trees on at most 11 vertices are listed. Matrix analogues of some of the results are mentioned and are shown to imply some of the known characterizations of regularizable graphs.