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  Universal Steps Guiding the Branching of the Nuclear Probability Density over Nonadiabatic Electronic Transitions

Albareda, G., Abedi, A., Tavernelli, I., & Rubio, A. (in preparation). Universal Steps Guiding the Branching of the Nuclear Probability Density over Nonadiabatic Electronic Transitions.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-4428-7 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-4429-5
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1512.08531.pdf (Preprint), 5MB
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http://arxiv.org/abs/1512.08531 (Preprint)
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 Creators:
Albareda, Guillermo1, Author
Abedi, Ali2, Author
Tavernelli, Ivano3, Author
Rubio, Angel2, 4, 5, Author              
Affiliations:
1Departament de Química Física & Institut de Química Teòrica i Computacional, Universitat de Barcelona, 08028 Barcelona, Spain, ou_persistent22              
2Nano-Bio Spectroscopy Group and ETSF, Dpto. Fisica de Materiales, Universidad del País Vasco, CFM CSIC-UPV/EHU-MPC & DIPC, 20018 San Sebastián, Spain, ou_persistent22              
3IBM Research GmbH, Zürich Research Laboratory, 8803 Rüschlikon, Switzerland, ou_persistent22              
4Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2074320              
5Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany, ou_persistent22              

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Free keywords: Physics; Chemical Physics; PACS numbers: 31.15.-p, 31.15.X-, 31.50.-x, 31.15.A-
 Abstract: In the conditional approach to molecular dynamics the electron-nuclear wavefunction is exactly decomposed into an ensemble of nuclear wavepackets governed by conditional time-dependent potential-energy surfaces (C-TDPESs) [G. Albareda, et al., Phys. Rev. Lett. 105, 123002 (2014)]. Employing a one-dimensional model system we show that for strong nonadiabatic couplings the C-TDPESs exhibit steps that bridge between piecewise adiabatic shapes. A detailed analysis of the steps sheds light into the ultimate nature of electron-nuclear correlations and its comparison with the discontinuities that emerge in the exact factorization of the molecular wavefunction brings us to claim their universality in theories without Born-Oppenheimer potential-energy surfaces.

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Language(s): eng - English
 Dates: 2015-12-28
 Publication Status: Not specified
 Pages: 6
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 Table of Contents: -
 Rev. Method: No review
 Identifiers: arXiv: 1512.08531
 Degree: -

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