A posteriori error estimation for the non-self-consistent Kohn-Sham equations
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Publication:6339598
arXiv2004.13549MaRDI QIDQ6339598
Author name not available (Why is that?)
Publication date: 28 April 2020
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.
Has companion code repository: https://github.com/mfherbst/error-estimates-nonscf-kohn-sham
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