Eur. Phys. J. B (2018) 91: 94
https://doi.org/10.1140/epjb/e2018-90040-x

Regular Article

Iterative approach for the moment representation of the density-density response function^★

Institute of Chemistry, Martin-Luther-University Halle-Wittenberg, Von-Danckelmann-Platz 4, 06120 Halle (Saale), Germany

^a e-mail: daniel.sebastiani@chemie.uni-halle.de

Received: 23 January 2018
Received in final form: 16 March 2018
Published online: 4 June 2018

Abstract

The linear density-density response function χ(r,r′) can be transformed from its Eigensystem representation into a computationally more efficient moment expansion representation using a suitable unitary transformation. Here, we propose an iterative approach for the direct calculation of this moment representation without resorting to either the direct-space or the conventional Eigensystem representation.