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

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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.

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Authors and Affiliations

  1. Laboratoire d’Analyse Numérique, Université Pierre et Marie Curie, 4, Place Jussieu, 75252, Paris Cedex 05, France

    Yvon Maday

  2. ASCI, UPR 9029, Université Paris-Sud, ba#x005E;timent 506, 91405, Orsay Cedex, France

    Gabriel Turinici

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  1. Yvon Maday
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  2. Gabriel Turinici
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Correspondence to Yvon Maday.

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Maday, Y., Turinici, G. Error bars and quadratically convergent methods for the numerical simulation of the Hartree-Fock equations. Numer. Math. 94, 739–770 (2003). https://doi.org/10.1007/s002110100358

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