Computing the Optical Properties of Large Systems (Springer Theses) - Hardcover

Zuehlsdorff, Tim Joachim

 
9783319197692: Computing the Optical Properties of Large Systems (Springer Theses)
Hardcover
ISBN 10: 331919769X ISBN 13: 9783319197692
Verlag: Springer, 2015

Inhaltsangabe

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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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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Verlag
Springer
Erscheinungsdatum
2015
Sprache
Englisch
ISBN 10 
331919769X
ISBN 13 
9783319197692
Einband
Gebundene Ausgabe
Anzahl der Seiten
202
Kontakt zum Hersteller
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Vorgestellte Ausgabe

ISBN 10:  3319370138 ISBN 13:  9783319370132
Verlag: Springer, 2016
Softcover