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

Edward A. Pluhar and Carsten A. Ullrich ()
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Edward A. Pluhar: University of Missouri
Carsten A. Ullrich: University of Missouri

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 7, 1-10

Abstract: Abstract 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.

Date: 2018
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DOI: 10.1140/epjb/e2018-90200-0

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