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Computing the optical properties of large systems

Author: Tim Joachim Zuehlsdorff
Publisher: Cham : Springer, 2015. ©2015
Series: Springer theses.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Database:WorldCat
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  Read more...
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Genre/Form: Electronic books
Additional Physical Format: Printed edition:
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Tim Joachim Zuehlsdorff
ISBN: 9783319197708 3319197703 331919769X 9783319197692
OCLC Number: 910878038
Notes: "Doctoral thesis accepted by the Imperial College London, UK."
Description: 1 online resource (xiv, 188 pages) : illustrations (some color).
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.
Series Title: Springer theses.
Responsibility: Tim Joachim Zuehlsdorff.
More information:

Abstract:

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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