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A posteriori error estimation for the non-self-consistent Kohn-Sham equations
Abstract : We address the problem of bounding rigorously 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, (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.
https://hal.archives-ouvertes.fr/hal-02557871
Contributor : Michael Herbst Connect in order to contact the contributor
Submitted on : Wednesday, April 29, 2020 - 9:01:31 AM
Last modification on : Friday, February 4, 2022 - 3:12:53 AM
Contributor : Michael Herbst Connect in order to contact the contributor
Submitted on : Wednesday, April 29, 2020 - 9:01:31 AM
Last modification on : Friday, February 4, 2022 - 3:12:53 AM
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