An Adaptive Preconditioner in First-Principles Electronic-Structure Calculations(Practice,Algorithms for Matrix/Eigenvalue Problems and their Applications,<Special Issue>Joint Symposium of JSIAM Activity Groups 2008)

Abstract

I propose a rapidly converging method for first-principles electronic-structure calculations. The present method is based on the Kerker method, a diagonal preconditioner frequently employed for accelerating the convergence of the calculations by damping the charge-sloshing. The Kerker method contains two parameters to be determined in a trial-and-error way. The present method is an adaptive preconditioner where those two parameters are determined automatically in a simple way. The present method is applied in test cases of semiconductors with good results.