Computing the Optical Properties of Large Systems

Nonfiction, Science & Nature, Science, Physics, Solid State Physics, Mathematical Physics
Cover of the book Computing the Optical Properties of Large Systems by Tim Joachim Zuehlsdorff, Springer International Publishing
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Author: Tim Joachim Zuehlsdorff ISBN: 9783319197708
Publisher: Springer International Publishing Publication: June 5, 2015
Imprint: Springer Language: English
Author: Tim Joachim Zuehlsdorff
ISBN: 9783319197708
Publisher: Springer International Publishing
Publication: June 5, 2015
Imprint: Springer
Language: English

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.

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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.

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