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A posteriori error estimation for the non-self-consistent Kohn-Sham equations
Michael F Herbst1, Antoine Levitt, Eric Cancès
1CERMICS, Ecole des Ponts and Inria Paris, 6 & 8 Avenue Blaise Pascal, 77455 Marne-la-Vallée, France. michael.herbst@inria.fr antoine.levitt@inria.fr eric.cances@enpc.fr.
Abstract:
We address the problem of rigorously bounding the errors in the numerical solution of the Kohn-Sham equations due to (i) the finiteness of the basis set, (ii) the convergence thresholds in iterative procedures, and (iii) the propagation of rounding errors in floating-point arithmetic. In this contribution, we compute fully-guaranteed bounds on the solution of the non-self-consistent equations in the pseudopotential approximation in a plane-wave basis set. We demonstrate our methodology by providing band structure diagrams of silicon annotated with error bars indicating the combined error.
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