Computing the Optical Properties of Large Systems: Springer Theses
Autor Tim Joachim Zuehlsdorffen Limba Engleză Hardback – 25 iun 2015
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Paperback (1) | 625.10 lei 43-57 zile | |
Springer International Publishing – 15 oct 2016 | 625.10 lei 43-57 zile | |
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Springer International Publishing – 25 iun 2015 | 631.23 lei 43-57 zile |
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Specificații
ISBN-13: 9783319197692
ISBN-10: 331919769X
Pagini: 218
Ilustrații: XIV, 188 p. 31 illus., 14 illus. in color.
Dimensiuni: 155 x 235 x 17 mm
Greutate: 0.46 kg
Ediția:2015
Editura: Springer International Publishing
Colecția Springer
Seria Springer Theses
Locul publicării:Cham, Switzerland
ISBN-10: 331919769X
Pagini: 218
Ilustrații: XIV, 188 p. 31 illus., 14 illus. in color.
Dimensiuni: 155 x 235 x 17 mm
Greutate: 0.46 kg
Ediția:2015
Editura: Springer International Publishing
Colecția Springer
Seria Springer Theses
Locul publicării:Cham, Switzerland
Public țintă
ResearchCuprins
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.
Textul de pe ultima copertă
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.
Caracteristici
Nominated as an outstanding Ph.D. thesis by Imperial College London, UK Presents a full introduction to density-functional theory (DFT) and time-dependent DFT with a special focus on standard algorithms used in the community Provides an introduction to linear-scaling techniques, as well as a full derivation of a novel linear-scaling time-dependent DFT algorithm Includes an in-depth study of two systems of practical interest: the Fenna-Matthews-Olson complex and pentacene-derived molecular defects in p-terphenyl crystal Includes supplementary material: sn.pub/extras