Efficient representation of the linear density‐density response function

• Published in: Journal of computational chemistry Vol. 40; no. 31; pp. 2712 - 2721
• Main Authors: Dreßler, Christian, Scherrer, Arne, Ahlert, Paul, Sebastiani, Daniel
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 05.12.2019; Wiley Subscription Services, Inc
• Subjects: Computational chemistry; Density; density functional perturbation theory; density‐density response function; Eigenvectors; linear compact operator; Linear operators; molecular interaction; Organic chemistry; Perturbation; Representations; Response functions; Water chemistry; molecular interaction; linear compact operator; density functional perturbation theory; density-density response function

We present a thorough derivation of the mathematical foundations of the representation of the molecular linear electronic density‐density response function in terms of a computationally highly efficient moment expansion. Our new representation avoids the necessities of computing and storing numerous...