Visualizing electronic excitations with the particle-hole map: orbital localization and metric space analysis

The particle-hole map (PHM) is a computational tool to visualize electronic excitations–calculated using time-dependent density-functional theory–based on representations in canonical molecular orbital transition space. Beyond the standard canonical representation, transformation to localized orbita...

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Bibliographic Details
Published inThe European physical journal. B, Condensed matter physics Vol. 91; no. 7; pp. 1 - 10
Main Authors Pluhar, Edward A., Ullrich, Carsten A.
Format Journal Article
LanguageEnglish
Published Berlin/Heidelberg Springer Berlin Heidelberg 01.07.2018
Springer
Springer Nature B.V
Subjects
Charge transfer
Complex Systems
Condensed Matter Physics
Electronic structure
Fluid- and Aerodynamics
Localization
Mathematical models
Metric space
Molecular chains
Molecular orbitals
One dimensional models
Physics
Physics and Astronomy
Regular Article
Representations
Software
Solid State Physics
Time dependence
Topical issue: Special issue in honor of Hardy Gross
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Summary:The particle-hole map (PHM) is a computational tool to visualize electronic excitations–calculated using time-dependent density-functional theory–based on representations in canonical molecular orbital transition space. Beyond the standard canonical representation, transformation to localized orbitals is a common technique in electronic structure theory. We analyze the PHM as a visualization tool for both canonical and localized orbital representations and give numerical examples for simple one-dimensional model systems. We show that the localized PHMs can be used to construct simple descriptors of the charge-transfer character of an excitation through metric space analysis, and that it can improve the clarity of the visualization provided by the canonical PHM.
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2018-90200-0