Journal Article

PUBDB-2016-03119

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Modeling Electron Dynamics Coupled to Continuum States in Finite Volumes with Absorbing Boundaries

De Giovannini, U. (Corresponding author) ; Larsen, A. H. ; Rubio, A.CFEL*MPG*

2015
Springer Berlin

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Please use a persistent id in citations: doi:10.1140/epjb/e2015-50808-0

Abstract: Absorbing boundaries are frequently employed in real-time propagation of the Schr¨odinger equation to remove spurious reflections and efficiently emulate outgoing boundary conditions. These conditions are a fundamental ingredient for the calculation of observables involving infinitely extended continuum states in finite volumes. In the literature, several boundary absorbers have been proposed. They mostlyfall into three main families: mask function absorbers, complex absorbing potentials, and exterior complexscaled potentials. To date none of the proposed absorbers is perfect, and all present a certain degree of reflections. Characterization of such reflections is thus a critical task with strong implications for timedependent simulations of atoms and molecules. We introduce a method to evaluate the reflection propertiesof a given absorber and present a comparison of selected samples for each family of absorbers. Further, we discuss the connections between members of each family and show how the same reflection curves can be obtained with very different absorption schemes.

Note: (c) EDP Sciences, Societa Italiana di Fisica, Springer-Verlag. Post referee full text in progress.

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Contributing Institute(s):

1. Forschungsgruppe für strukturelle Dynamik (MPSD)

Research Program(s):

1. 899 - ohne Topic (POF3-899) (POF3-899)
2. DYNAMO - Dynamical processes in open quantum systems: pushing the frontiers of theoretical spectroscopy (267374) (267374)
3. CRONOS - Time dynamics and ContROl in naNOStructures for magnetic recording and energy applications (280879) (280879)

Experiment(s):

1. No specific instrument

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Database coverage:
; ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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