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  Dynamical Processes in Open Quantum Systems from a TDDFT Perspective: Resonances and Electron Photoemission

Larsen, A. H., De Giovannini, U., & Rubio, A. (2016). Dynamical Processes in Open Quantum Systems from a TDDFT Perspective: Resonances and Electron Photoemission. In N. Ferré, M. Filatov, & M. Huix-Rotllant (Eds.), Topics in Current Chemistry (pp. 219-271). Cham, Switzerland: Springer International Publishing. doi:10.1007/128_2014_616.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-4E28-4 Version Permalink: https://hdl.handle.net/21.11116/0000-0001-E81D-A
Genre: Book Chapter

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 Creators:
Larsen, Ask Hjorth1, Author
De Giovannini, Umberto1, Author
Rubio, Angel1, 2, Author           
Affiliations:
1Nano-bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Centro de Física de Materiales CSIC-UPV and DIPC, Universidad del País Vasco UPV/EHU, E-20018, Donostia–San Sebastián, Spain , ou_persistent22              
2Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2074320              

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Free keywords: Absorbing boundaries; Complex scaling; Photoemission; Resonances
 Abstract: We present a review of different computational methods to describe time-dependent phenomena in open quantum systems and their extension to a density-functional framework. We focus the discussion on electron emission processes in atoms and molecules addressing excited-state lifetimes and dissipative processes. Initially we analyze the concept of an electronic resonance, a central concept in spectroscopy associated with a metastable state from which an electron eventually escapes (electronic lifetime). Resonances play a fundamental role in many time-dependent molecular phenomena but can be rationalized from a time-independent context in terms of scattering states. We introduce the method of complex scaling, which is used to capture resonant states as localized states in the spirit of usual bound-state methods, and work on its extension to static and time-dependent density-functional theory. In a time-dependent setting, complex scaling can be used to describe excitations in the continuum as well as wave packet dynamics leading to electron emission. This process can also be treated by using open boundary conditions which allow time-dependent simulations of emission processes without artificial reflections at the boundaries (i.e., borders of the simulation box). We compare in detail different schemes to implement open boundaries, namely transparent boundaries using Green functions, and absorbing boundaries in the form of complex absorbing potentials and mask functions. The last two are regularly used together with time-dependent density-functional theory to describe the electron emission dynamics of atoms and molecules. Finally, we discuss approaches to the calculation of energy and angle-resolved time-dependent pump–probe photoelectron spectroscopy of molecular systems.

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Language(s): eng - English
 Dates: 2015-04-102016
 Publication Status: Issued
 Pages: 53
 Publishing info: -
 Table of Contents: -
 Rev. Type: Internal
 Identifiers: DOI: 10.1007/128_2014_616
 Degree: -

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Title: Topics in Current Chemistry
  Other : Density-Functional Methods for Excited States
Source Genre: Series
 Creator(s):
Ferré, Nicolas1, Editor
Filatov, Michael2, Editor
Huix-Rotllant, Miquel3, Editor
Affiliations:
1 Institut de Chimie Radicalaire, Université d'Aix-Marseille , ou_persistent22            
2 Inst. für Physikalische und Theoretische Chemie, Universität Bonn , ou_persistent22            
3 Institut für Physikalische und Theoretische Chemie, Goethe-Universität Frankfurt am Main , ou_persistent22            
Publ. Info: Cham, Switzerland : Springer International Publishing
Pages: 481 Volume / Issue: 368 Sequence Number: - Start / End Page: 219 - 271 Identifier: ISBN: 978-3-319-22080-2
ISBN: 978-3-319-22081-9
ISSN: 0340-1022