Kavli Affiliate: Jeffrey B. Neaton
| First 5 Authors: Zui Tao, Zui Tao, , ,
| Summary:
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 acene crystals, quantifying
how the number of rings, the exciton spin state, and the center-of-mass momntum
affect spatial localization. Additionally, we show how this real-space
representation reflects structural nonsymmorphic symmetries that are hidden in
standard reciprocal-space descriptions. We demonstrate how the WFDX framework
can be used to efficiently interpolate exciton expansion coefficients in
reciprocal-space and outline how it may facilitate evaluation of observables
involving position operators, highlighting its potential as a general tool for
both analyzing and computing excitonic properties in solids.
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