Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals

Authors:
Stephan Kümmel
Affiliations:
Division Electronic Structure of Finite Systems, Max-Planck-Institut für Physik Komplexer Systeme, Nöthnitzer Strasse 38, D-01187 Dresden, Germany
Venue:
Journal of Computational Physics
Year:
2004

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Abstract

A method for efficient solution of the Kohn-Sham equations, the central equations of density-functional electronic structure calculations, is presented. It combines the simplicity of the damped gradient iteration with the efficiency of multigrid techniques. The long-standing problem of calculating the optimized effective potential of Kohn-Sham theory for orbital density functionals has been solved with this algorithm.