Chemical Physics Letters, Vol.635, 201-204, 2015
Improving DIIS convergence for metallic systems using Gaussian basis set
Self-consistent calculations on metallic systems in Gaussian basis sets are likely to encounter convergence problems because of the long-wavelength charge sloshing. Using a simple formula for the charge response of the Fock matrix, a correction to DIIS have been derived to suppress sloshing effects. The proposed method is similar in spirit to the Kerker preconditioner in band-structure calculations. The new method is applied to systems like Ru-4(CO), Pt-13, Pt-55 and (TiO2)(24) and the convergence is compared to previously available DIIS methods. For systems with small HOMO-LUMO gap, this new method manages to converge while previous DIIS methods do not. (C) 2015 Elsevier B.V. All rights reserved.