Computing the Optical Properties of Large Systems
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Beschreibung
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.
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.
Nominated as an outstanding Ph.D. thesis by Imperial College London, UK Presents a full introduction to density-functional theory (DFT) and time-dependent DFT with a special focus on standard algorithms used in the community Provides an introduction to linear-scaling techniques, as well as a full derivation of a novel linear-scaling time-dependent DFT algorithm Includes an in-depth study of two systems of practical interest: the Fenna-Matthews-Olson complex and pentacene-derived molecular defects in p-terphenyl crystal Includes supplementary material: sn.pub/extras
Autor*in
Tim Joachim Zuehlsdorff
Themen in »Computing the Optical Properties of Large Systems«
Density functional theory for computational biology Electronic Properties of Organic Crystals Electronic Structure Theory Excited State Properites of Large Systems Large System Electronic Properties Linear Response Formulation Linear-scaling Techniques Optical Excitations in Large Systems Time-dependent Density-functional Theory