Work

Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition

Year: 2025

Type: article

Abstract: Bethe-Salpeter equation framework. By decomposing each Bloch exciton wave function 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 momentum 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.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.5c01686

Authors: Zui Tao, Jonah B. Haber, Jeffrey B. Neaton

Institutions: University of California, Berkeley, Stanford University, Lawrence Berkeley National Laboratory, Kavli Energy NanoScience Institute

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funder: Basic Energy Sciences

Award: G30714459