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

Paul Ahlert; Arne Scherrer; Christian Dressler; Daniel Sebastiani

doi:10.1140/epjb/e2018-90040-x

EPJ

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

Paul Ahlert^a, Arne Scherrer, Christian Dressler and Daniel Sebastiani

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

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.

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Contribution to the Topical Issue “Special issue in honor of Hardy Gross”, edited by C.A. Ullrich, F.M.S. Nogueira, A. Rubio, and M.A.L. Marques.

23rd International Summer School on Vacuum, Electron, and Ion Technologies (VEIT)
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EPJ

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

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