Fast computation of the Kohn-Sham susceptibility of large systems

Abstract

For hybrid systems, such as molecules grafted onto solid surfaces, the calculation of linear response in time dependent density functional theory is slowed down by the need to calculate, in N^4 operations, the susceptibility of N non interacting Kohn-Sham reference electrons. We show how this susceptibility can be calculated N times faster within finite precision. By itself or in combination with previous methods, this should facilitate the calculation of TDDFT response and optical spectra of hybrid systems.