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portada Computing the Optical Properties of Large Systems
Type
Physical Book
Author
Publisher
Language
English
Pages
188
Format
Paperback
Dimensions
23.4x15.6x1.1 cm
Weight
0.29 kg.
ISBN13
9783319370132
Categories

Computing the Optical Properties of Large Systems

Tim Joachim Zuehlsdorff (Author) · Springer · Paperback

Computing the Optical Properties of Large Systems - Zuehlsdorff, Tim Joachim

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Synopsis "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.

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