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Title: | Earth Mover's Charge Transfer Distance: A General and Robust Approach for Describing Excited State Locality | Authors: | FRAIPONTS, Mathias MAES, Wouter Champagne, Benoit |
Issue Date: | 2024 | Publisher: | AMER CHEMICAL SOC | Source: | Journal of Chemical Theory and Computation, 20, p. 2751-5760 | Abstract: | A novel approach for assessing the extent of electron displacement in optical transitions is proposed by implementing the Earth Mover's Distance (EMD) method, which quantifies the spatial dissimilarity between ground and excited state electron density distributions. In contrast to previous descriptors, this index provides a representative and intuitively understandable distance under a robust and computationally efficient scheme for all possible forms of locality, even in the most difficult to dissect topological cases. The theoretical differences among the existing indices and our method are first illustrated with the help of a simplified model system, followed by a benchmarking of several partial atomic charge models using experimentally relevant push-pull compounds with diverse symmetries. These same molecules are finally employed to further demonstrate the principal advantages of the EMD index and its capabilities in rationalizing charge transfer phenomena. | Notes: | Fraiponts, M; Champagne, B (corresponding author), Univ Namur, Namur Inst Struct Matter, Theoret & Struct Phys Chem Unit, Lab Theoret Chem LCT, B-5000 Namur, Belgium.; Fraiponts, M; Maes, W (corresponding author), Hasselt Univ, Design & Synth Organ Semicond DSOS, B-3590 Diepenbeek, Belgium.; Fraiponts, M; Maes, W (corresponding author), Inst Mat Res IMO IMOMEC, IMEC, Wetenschapspk 1, B-3590 Diepenbeek, Belgium. mathias.fraiponts@unamur.be; wouter.maes@uhasselt.be; benoit.champagne@unamur.be |
Document URI: | http://hdl.handle.net/1942/42767 | ISSN: | 1549-9618 | e-ISSN: | 1549-9626 | DOI: | 10.1021/acs.jctc.3c01148 | ISI #: | 001177354900001 | Rights: | 2024 American Chemical Society | Category: | A1 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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