vbid/9783319197708

Description

This work addresses the computation of excited-state properties of systems containing thousands of atoms. To achieve this, the author combines the�linear response formulation of time-dependent density functional theory (TDDFT) with linear-scaling techniques known from ground-state density-functional theory. This�extends the range�of TDDFT, which on its own cannot tackle�many of the large and interesting systems in materials science and computational biology. The strengths of the�approach developed in this work are demonstrated on a number of problems involving large-scale systems, including exciton coupling in the Fenna-Matthews-Olson complex and the investigation of low-lying excitations in doped p-terphenyl organic crystals.Typham this is the title: Computing the Optical Properties of Large Systems