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Computing the optical properties of large systems

Record Type:	Electronic resources : Monograph/item
Title/Author:	Computing the optical properties of large systemsby Tim Joachim Zuehlsdorff.
Author:	Zuehlsdorff, Tim Joachim.
Published:	Cham :Springer International Publishing :2015.
Description:	xiv, 188 p. :ill. (some col.), digital ;24 cm.
Contained By:	Springer eBooks
Subject:	Density functionals.
Online resource:	http://dx.doi.org/10.1007/978-3-319-19770-8
ISBN:	9783319197708 (electronic bk.)

Computing the optical properties of large systems
Zuehlsdorff, Tim Joachim.

Computing the optical properties of large systems[electronic resource] /by Tim Joachim Zuehlsdorff. - Cham :Springer International Publishing :2015. - xiv, 188 p. :ill. (some col.), digital ;24 cm. - Springer theses,2190-5053. - Springer theses..

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.

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. .

ISBN: 9783319197708 (electronic bk.)

Standard No.: 10.1007/978-3-319-19770-8doiSubjects--Topical Terms:

208522
Density functionals.

LC Class. No.: QD462.6.D45

Dewey Class. No.: 541.28

Computing the optical properties of large systems
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245 1 0 $a Computing the optical properties of large systems $h [electronic resource] / $c by Tim Joachim Zuehlsdorff.
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505 0 $a 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.
520 $a 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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