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2014 | OriginalPaper | Buchkapitel

Gas-Phase Valence-Electron Photoemission Spectroscopy Using Density Functional Theory

verfasst von : Leeor Kronik, Stephan Kümmel

Erschienen in: First Principles Approaches to Spectroscopic Properties of Complex Materials

Verlag: Springer Berlin Heidelberg

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Abstract

We present a tutorial overview of the simulation of gas-phase valence-electron photoemission spectra using density functional theory (DFT), emphasizing both fundamental considerations and practical applications, and making appropriate links between the two. We explain how an elementary quantum mechanics view of photoemission couples naturally to a many-body perturbation theory view. We discuss a rigorous approach to photoemission within the framework of time-dependent DFT. Then we focus our attention on ground-state DFT. We clarify the extent to which it can be used to mimic many-body perturbation theory in principle, and then provide a detailed discussion of the accuracy one can and cannot expect in practice with various approximate DFT forms.

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Vorheriges Kapitel Quasiparticle Self-Consistent GW Method for the Spectral Properties of Complex Materials

Nächstes Kapitel Piecewise Linearity and Spectroscopic Properties from Koopmans-Compliant Functionals

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Titel: Gas-Phase Valence-Electron Photoemission Spectroscopy Using Density Functional Theory
verfasst von: Leeor Kronik
Stephan Kümmel
Verlag: Springer Berlin Heidelberg
Buch: First Principles Approaches to Spectroscopic Properties of Complex Materials
Print ISBN: 978-3-642-55067-6

Electronic ISBN: 978-3-642-55068-3

Copyright-Jahr: 2014
DOI: https://doi.org/10.1007/128_2013_522

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