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Computing the Optical Properties of Large Systems

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Computing the Optical Properties of Large Systems Synopsis

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.

About This Edition

ISBN: 9783319370132
Publication date:
Author: Tim Joachim Zuehlsdorff
Publisher: Springer an imprint of Springer International Publishing
Format: Paperback
Pagination: 188 pages
Series: Springer Theses
Genres: Mathematical physics
Condensed matter physics (liquid state and solid state physics)
Nuclear physics