Cargando…
Computing the Optical Properties of Large Systems
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...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Autor Corporativo: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Cham :
Springer International Publishing : Imprint: Springer,
2015.
|
| Edición: | 1st ed. 2015. |
| Colección: | Springer Theses, Recognizing Outstanding Ph.D. Research,
|
| Temas: | |
| Acceso en línea: | Texto Completo |
MARC
| LEADER | 00000nam a22000005i 4500 | ||
|---|---|---|---|
| 001 | 978-3-319-19770-8 | ||
| 003 | DE-He213 | ||
| 005 | 20220114213707.0 | ||
| 007 | cr nn 008mamaa | ||
| 008 | 150605s2015 sz | s |||| 0|eng d | ||
| 020 | |a 9783319197708 |9 978-3-319-19770-8 | ||
| 024 | 7 | |a 10.1007/978-3-319-19770-8 |2 doi | |
| 050 | 4 | |a QC19.2-20.85 | |
| 072 | 7 | |a PHU |2 bicssc | |
| 072 | 7 | |a SCI040000 |2 bisacsh | |
| 072 | 7 | |a PHU |2 thema | |
| 082 | 0 | 4 | |a 530.1 |2 23 |
| 100 | 1 | |a Zuehlsdorff, Tim Joachim. |e author. |4 aut |4 http://id.loc.gov/vocabulary/relators/aut | |
| 245 | 1 | 0 | |a Computing the Optical Properties of Large Systems |h [electronic resource] / |c by Tim Joachim Zuehlsdorff. |
| 250 | |a 1st ed. 2015. | ||
| 264 | 1 | |a Cham : |b Springer International Publishing : |b Imprint: Springer, |c 2015. | |
| 300 | |a XIV, 188 p. 31 illus., 14 illus. in color. |b online resource. | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 347 | |a text file |b PDF |2 rda | ||
| 490 | 1 | |a Springer Theses, Recognizing Outstanding Ph.D. Research, |x 2190-5061 | |
| 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. . | ||
| 650 | 0 | |a Mathematical physics. | |
| 650 | 0 | |a Condensed matter. | |
| 650 | 0 | |a Atomic structure . | |
| 650 | 0 | |a Molecular structure . | |
| 650 | 1 | 4 | |a Theoretical, Mathematical and Computational Physics. |
| 650 | 2 | 4 | |a Condensed Matter Physics. |
| 650 | 2 | 4 | |a Atomic and Molecular Structure and Properties. |
| 710 | 2 | |a SpringerLink (Online service) | |
| 773 | 0 | |t Springer Nature eBook | |
| 776 | 0 | 8 | |i Printed edition: |z 9783319197715 |
| 776 | 0 | 8 | |i Printed edition: |z 9783319197692 |
| 776 | 0 | 8 | |i Printed edition: |z 9783319370132 |
| 830 | 0 | |a Springer Theses, Recognizing Outstanding Ph.D. Research, |x 2190-5061 | |
| 856 | 4 | 0 | |u https://doi.uam.elogim.com/10.1007/978-3-319-19770-8 |z Texto Completo |
| 912 | |a ZDB-2-PHA | ||
| 912 | |a ZDB-2-SXP | ||
| 950 | |a Physics and Astronomy (SpringerNature-11651) | ||
| 950 | |a Physics and Astronomy (R0) (SpringerNature-43715) | ||