Buch, Englisch, 188 Seiten, Previously published in hardcover, Format (B × H): 155 mm x 235 mm, Gewicht: 3168 g
Reihe: Springer Theses
Buch, Englisch, 188 Seiten, Previously published in hardcover, Format (B × H): 155 mm x 235 mm, Gewicht: 3168 g
Reihe: Springer Theses
ISBN: 978-3-319-37013-2
Verlag: Springer International Publishing
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.
Zielgruppe
Research
Autoren/Hrsg.
Fachgebiete
- Naturwissenschaften Physik Physik Allgemein Theoretische Physik, Mathematische Physik, Computerphysik
- Naturwissenschaften Physik Angewandte Physik Biophysik
- Naturwissenschaften Biowissenschaften Angewandte Biologie Biophysik
- Naturwissenschaften Physik Thermodynamik Festkörperphysik, Kondensierte Materie
Weitere Infos & Material
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.
