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Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition
Zui Tao, Jonah B. Haber, Jeffrey B. Neaton
https://arxiv.org/abs/2510.06539

Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition
We introduce the Wannier function decomposition of excitons (WFDX) method to quantify exciton localization in solids within the ab initio Bethe-Salpeter equation framework. By decomposing each Bloch exciton wavefunction into products of single-particle electron and hole maximally localized Wannier functions, this real-space approach provides well-defined orbital- and spatial- resolved measures of both Frenkel and charge-transfer excitons at low computational cost. We apply WFDX to excitons in a…