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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...
| Call Number: | Libro Electrónico |
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| Main Author: | |
| Corporate Author: | |
| Format: | Electronic eBook |
| Language: | Inglés |
| Published: |
Cham :
Springer International Publishing : Imprint: Springer,
2015.
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| Edition: | 1st ed. 2015. |
| Series: | Springer Theses, Recognizing Outstanding Ph.D. Research,
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| Subjects: | |
| Online Access: | Texto Completo |
Table of Contents:
- 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.