Computing the Optical Properties of Large Systems
Seiten
2016
|
1. Softcover reprint of the original 1st ed. 2015
Springer International Publishing (Verlag)
978-3-319-37013-2 (ISBN)
Springer International Publishing (Verlag)
978-3-319-37013-2 (ISBN)
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.
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.
| Erscheinungsdatum | 21.10.2016 |
|---|---|
| Reihe/Serie | Springer Theses |
| Zusatzinfo | XIV, 188 p. 31 illus., 14 illus. in color. |
| Verlagsort | Cham |
| Sprache | englisch |
| Maße | 155 x 235 mm |
| Themenwelt | Naturwissenschaften ► Chemie ► Analytische Chemie |
| Naturwissenschaften ► Physik / Astronomie ► Allgemeines / Lexika | |
| Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik | |
| Naturwissenschaften ► Physik / Astronomie ► Festkörperphysik | |
| Naturwissenschaften ► Physik / Astronomie ► Theoretische Physik | |
| Schlagworte | Atomic/Molecular Structure and Spectra • Density functional theory for computational biolog • Density functional theory for computational biology • Electronic Properties of Organic Crystals • Electronic structure theory • Excited State Properites of Large Systems • Large System Electronic Properties • Linear Response Formulation • Linear-scaling Techniques • Mathematical Physics • nuclear physics • Numerical and Computational Physics, Simulation • Optical Excitations in Large Systems • Physics • Physics and Astronomy • Solid state physics • Spectrum analysis, spectrochemistry, mass spectrom • Time-dependent Density-functional Theory |
| ISBN-10 | 3-319-37013-8 / 3319370138 |
| ISBN-13 | 978-3-319-37013-2 / 9783319370132 |
| Zustand | Neuware |
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