title: Nonlinear algorithm for the solution of the Kohn-Sham equations in solids.
abstract: We apply a nonlinear multigrid algorithm, named the full approximation storage (FAS) scheme, to the Kohn-Sham equations for pseudopotential band structure calculations. Traditionally, the nonlinear self-consistent problem is linearized into successive fixed potential eigenvalue problems with potentials updated between them. In the new method, the self-consistent problem is solved directly with the FAS scheme. First, the error of self-consistence in density is calculated; then, an FAS coarse grid problem is defined and solved; finally, a correction is interpolated to the fine grid to modify the density. The eigenvalue problem is integrated inside the FAS scheme, and evolves along with the self-consistent problem within the FAS frame. Calculations are demonstrated for Si and Al.
authors.affiliation: School of Science, Huzhou University, Zhejiang 313000, People's Republic of China.
authors.forename: Jian
authors.initials: J
authors.lastname: Wang
authors.forename: Yu
authors.initials: Y
authors.lastname: Wang
authors.forename: Shaoying
authors.initials: S
authors.lastname: Yu
authors.forename: Dietmar
authors.initials: D
authors.lastname: Kolb