Computing the Optical Properties of Large Systems

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.

List of contents

Introduction.- Theoretical background: Prerequisites.- Approximations to the ground state.- Approximations to excited states.- The ONETEP code.- Linear-scaling TDDFT in ONETEP.- Linear-scaling TDDFT within the PAW formalism.- Subsystem TDDFT.- Large-scale applications.- Conclusion and future work.

Summary

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.

Product details

• Authors: Tim Zuehlsdorff, Tim Joachim Zuehlsdorff
• Publisher: Springer, Berlin
• Languages: English
• Product format: Hardback
• Released: 01.01.2015
• EAN: 9783319197692
• ISBN: 978-3-31-919769-2
• No. of pages: 188
• Dimensions: 161 mm x 11 mm x 242 mm
• Weight: 420 g
• Illustrations: XIV, 188 p. 31 illus., 14 illus. in color.
• Series: Springer Theses; Springer Theses
• Subjects: Natural sciences, medicine, IT, technology > Physics, astronomy > Theoretical physics; B, Physics, Solid State Physics, Theoretical, Mathematical and Computational Physics, Nuclear physics, Condensed Matter Physics, Physics and Astronomy, Spectrum analysis, spectrochemistry, mass spectrometry, Atomic structure, Molecular structure, Atomic/Molecular Structure and Spectra, Atomic and Molecular Structure and Properties, Numerical and Computational Physics, Simulation