Computing the Optical Properties of Large Systems
Book Details
Format
Hardback or Cased Book
Book Series
Springer Theses
ISBN-10
331919769X
ISBN-13
9783319197692
Publisher
Springer International Publishing AG
Imprint
Springer International Publishing AG
Country of Manufacture
CH
Country of Publication
GB
Publication Date
Jun 25th, 2015
Print length
188 Pages
Ksh 16,200.00
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This work addresses the computation of excited-state properties of systems containing thousands of atoms.
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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