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Computing the Optical Properties of Large Systems

  • Tim Joachim¬†Zuehlsdorff
Book

Part of the Springer Theses book series (Springer Theses)

Table of contents

  1. Front Matter
    Pages i-xiv
  2. Tim Joachim Zuehlsdorff
    Pages 1-17
  3. Tim Joachim Zuehlsdorff
    Pages 19-46
  4. Tim Joachim Zuehlsdorff
    Pages 47-78
  5. Tim Joachim Zuehlsdorff
    Pages 79-95
  6. Tim Joachim Zuehlsdorff
    Pages 97-132
  7. Tim Joachim Zuehlsdorff
    Pages 133-147
  8. Tim Joachim Zuehlsdorff
    Pages 149-165
  9. Tim Joachim Zuehlsdorff
    Pages 167-185
  10. Tim Joachim Zuehlsdorff
    Pages 187-188

About this book

Introduction

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. 

Keywords

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

Authors and affiliations

  • Tim Joachim¬†Zuehlsdorff
    • 1
  1. 1.Cavendish LaboratoryUniversity of CambridgeCambridgeUnited Kingdom

Bibliographic information