Click Here to Download: https://ouo.io/QEVOsR Computing the Optical Properties of Large Systems By: Tim Joachim Zuehlsdorff Publisher: Springer Print ISBN: 9783319197692, 331919769X eText ISBN: 9783319197708, 3319197703 Copyright year: 2015 Format: PDF Available from $ 99.00 USD SKU 9783319197708 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.
