Error bars and quadratically convergent methods for the numerical simulation of the Hartree-Fock equations
Résumé
This paper presents an a posteriori error analysis of the dis retization methods used in omputational quantum hemistry on the Hartree-Fo k equations. Upper and lower bounds for the energy are obtained from any dis rete approximation strategy of the solution and the estimator proposed is shown to possess further approximation virtues.
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