كتاب
Dynamical processes in open quantum systems from a TDDFT perspective: Resonances and electron photoemission
| العنوان: | Dynamical processes in open quantum systems from a TDDFT perspective: Resonances and electron photoemission |
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| المؤلفون: | Larsen A. H., De Giovannini U., Rubio A. |
| المساهمون: | Ferré, N, Filatov, M., Huix-Rotllant, M., Larsen A.H., De Giovannini U., Rubio A. |
| بيانات النشر: | Springer Verlag |
| سنة النشر: | 2016 |
| المجموعة: | IRIS Università degli Studi di Palermo |
| مصطلحات موضوعية: | Absorbing boundaries, Complex scaling, Photoemission, Resonances, Settore FIS/03 - Fisica Della Materia |
| الوصف: | 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 Dynamical Processes in Open Quantum Systems from a TDDFT Perspective: Resonances and Electron Photoemission Ask Hjorth Larsen, Umberto De Giovannini, and Angel Rubio 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 ... |
| نوع الوثيقة: | book part |
| اللغة: | English |
| العلاقة: | info:eu-repo/semantics/altIdentifier/wos/WOS:000361155700008; ispartofbook:Density-Functional Methods for Excited States; volume:368; firstpage:219; lastpage:272; numberofpages:54; serie:TOPICS IN CURRENT CHEMISTRY; alleditors:Ferré, N; Filatov, M.; Huix-Rotllant, M.; http://hdl.handle.net/10447/543110Test; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84940404097 |
| DOI: | 10.1007/128_2014_616 |
| الإتاحة: | https://doi.org/10.1007/128_2014_616Test http://hdl.handle.net/10447/543110Test |
| حقوق: | info:eu-repo/semantics/closedAccess |
| رقم الانضمام: | edsbas.73790921 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1007/128_2014_616 |
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