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physics.chem-ph2026
Graph-Covariant Bottom-Up Scale-Bridging Reconstruction of Ground and Excited States of Extended Systems
Bartosz Błasiak, Irene Burghardt
We propose a hierarchical scale-bridging construction for building first principles electronic structure models of extended molecular aggregates with disorder, and its practical re…
physics.chem-ph2023★ 7 cited
Quantum hydrodynamics of coupled electron-nuclear systems
Rocco Martinazzo, Irene Burghardt
The quantum dynamics of electron-nuclear systems is analyzed from the perspective of the exact factorization of the wavefunction, with the aim of defining gauge invariant equations…