Computing the Optical Properties of Large Systems [[electronic resource] /] / by Tim Joachim Zuehlsdorff
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| Autore: |
Zuehlsdorff Tim Joachim
|
| Titolo: |
Computing the Optical Properties of Large Systems [[electronic resource] /] / by Tim Joachim Zuehlsdorff
|
| Pubblicazione: | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2015 |
| Edizione: | 1st ed. 2015. |
| Descrizione fisica: | 1 online resource (196 p.) |
| Disciplina: | 541.28 |
| Soggetto topico: | Physics |
| Solid state physics | |
| Atomic structure | |
| Molecular structure | |
| Numerical and Computational Physics, Simulation | |
| Solid State Physics | |
| Atomic/Molecular Structure and Spectra | |
| Note generali: | "Doctoral thesis accepted by the Imperial College London, UK." |
| Nota di bibliografia: | Includes bibliographical references at the end of each chapters. |
| Nota di contenuto: | 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. |
| Sommario/riassunto: | 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. . |
| Titolo autorizzato: | Computing the Optical Properties of Large Systems |
| ISBN: | 3-319-19770-3 |
| Formato: | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione: | Inglese |
| Record Nr.: | 9910300420803321 |
| Lo trovi qui: | Univ. Federico II |
| Opac: | Controlla la disponibilità qui |
Serie:
Springer Theses, Recognizing Outstanding Ph.D. Research, . 2190-5053