We present a low rank moment expansion of the linear density-density response function. The general interacting (fully nonlocal) density-density response function is calculated by means of its spectral decomposition via an iterative Lanczos diagonalization technique within linear density functional perturbation theory. We derive a unitary transformation in the space of the eigenfunctions yielding subspaces with well-defined moments. This transformation generates the irreducible representations of the density-density response function with respect to rotations within SO(3). This allows to separate the contributions to the electronic response density from different multipole moments of the perturbation. Our representation maximally condenses the physically relevant information of the density-density response function required for intermolecular interactions, yielding a considerable reduction in dimensionality. We illustrate the performance and accuracy of our scheme by computing the electronic response density of a water molecule to a complex interaction potential. © 2015 Wiley Periodicals, Inc.
Keywords: density functional perturbation theory; density-density response function; molecular interaction; multipoles.
© 2015 Wiley Periodicals, Inc.