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Updated: Apr 18, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Is the molecular Berry phase an artifact of the Born-Oppenheimer approximation?
Seung Kyu Min1, Ali Abedi2, Kwang S Kim3
1Max-Planck Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany and Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST), Ulsan 689-798, Korea.
Abstract:
We demonstrate that the molecular Berry phase and the corresponding nonanalyticity in the electronic Born-Oppenheimer wave function is, in general, not a true topological feature of the exact solution of the full electron-nuclear Schrödinger equation. For a numerically exactly solvable model we show that a nonanalyticity, and the associated geometric phase, only appear in the limit of infinite nuclear mass, while a perfectly smooth behavior is found for any finite nuclear mass.
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