Orbital localization using fourth central moment minimization

Abstract

We present a new orbital localization function based on the sum of the fourth central moments of the orbitals. To improve the locality, we impose a power on the fourth central moment to act as a penalty on the least local orbitals. With power two, the occupied and virtual Hartree-Fock orbitals exhibit a more rapid tail decay than orbitals from other localization schemes, making them suitable for use in local correlation methods. We propose that the standard orbital spread (the square root of the second central moment) and fourth moment orbital spread (the fourth root of the fourth central moment) are used as complementary measures to characterize the locality of an orbital, irrespective of localization scheme.