Abstract

The reduced basis method successfully diminishes the required amount of degrees of freedom in the solution of a parameter dependent differential equation, and is applied in this work to the determination of the electronic structure with the Kohn-Sham equations in combination with the finite element method. It is thereby demonstrated, how the basis sizes in all-electron calculations can be essentially reduced, yielding new opportunities in the modeling of the electronic structure. In this context, a generalization of the reduced basis set construction is proposed and shown to increase the flexibility of the method.

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