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Springer Verlag, Numerische Mathematik, 4(94), p. 739-770

DOI: 10.1007/s002110100358

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Error bars and quadratically convergent methods for the numerical simulation of the Hartree-Fock equations

Journal article published in 2002 by Yvon Maday, Gabriel Turinici ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

Summary. This paper presents an a posteriori error analysis of the discretization methods used in computational quantum chemistry on the Hartree-Fock equations. Upper and lower bounds for the energy are obtained from any discrete approximation strategy of the solution and the estimator proposed is shown to possess further approximation virtues.