Computing the Optical Properties of Large Systems

• Κύριος συγγραφέας: Zuehlsdorff, Tim Joachim (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Cham : Springer International Publishing : Imprint: Springer, 2015.
• Σειρά: Springer Theses, Recognizing Outstanding Ph.D. Research,
• Θέματα: Physics.; Atomic structure.; Molecular structure.; Spectra.; Solid state physics.; Numerical and Computational Physics.; Solid State Physics.; Atomic/Molecular Structure and Spectra.

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...

Πίνακας περιεχομένων:

• 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.