Communication: Quasi-robust local density fitting

摘要

The requirement that the linear density fitting error in the integral exactly vanishes introduces unphysical long range contributions to the approximate density when the auxiliary basis is incomplete. A quasi-robust density fitting formulation is presented where spatial locality is recovered at the expense of permitting a linear error that is made small by the fitting procedure, which involves optimising the Coulomb potential of the approximate charge density. The method is shown to be stable and almost as accurate as standard robust density fitting without local approximations in practical calculations using standard density fitting basis sets. Published by AIP Publishing.