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Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory
2015
New Journal of Physics
A key component in calculations of exchange and correlation energies is the Coulomb operator, which requires the evaluation of two-electron integrals. For localized basis sets, these four-center integrals are most efficiently evaluated with the resolution of identity (RI) technique, which expands basisfunction products in an auxiliary basis. In this work we show the practical applicability of a localized RI-variant ('RI-LVL'), which expands products of basis functions only in the subset of
doi:10.1088/1367-2630/17/9/093020
fatcat:245ml5jlz5e2dln5uwhxk3w4bu