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 fixedpotential 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 ofself-consistence in density is calculated; then, an FAS coarse grid problem is defined andsolved; finally, a correction is interpolated to the fine grid to modify the density. Theeigenvalue problem is integrated inside the FAS scheme, and evolves along with theself-consistent problem within the FAS frame. Calculations are demonstrated for Si and Al.
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