Mixing algorithms for fixed-point iterations in self-consistent electronic structure calculations

Abstract eng:
In ab-initio calculations of electronic structure and material properties within the density-functional theory (DFT) framework, a self-consistent stationary state of a many-electron system is sought by a fixedpoint iteration of Kohn-Sham equations, the so called DFT loop. One of the key components needed for fast convergence is to apply a suitable mixing of new and previous states in the DFT loop. We discuss performance of the standard Anderson/Pulay class mixing algorithms as well as a newly proposed adaptable hybrid scheme that combines those approaches so as to accelerate the convergence. The scheme is used within our computer implementation of a new robust ab-initio real-space code based on (i) density functional theory, (ii) finite element method and (iii) environment-reflecting pseudopotentials.

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