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Nuclear quantum effects in electronic (non)adiabatic dynamics

  • Federica AgostiniEmail author
  • Ivano Tavernelli
  • Giovanni Ciccotti
Regular Article
Part of the following topical collections:
  1. Topical issue: Special issue in honor of Hardy Gross

Abstract

Trajectory-based approaches to excited-state, nonadiabatic dynamics are promising simulation techniques to describe the response of complex molecular systems upon photo-excitation. They provide an approximate description of the coupled quantum dynamics of electrons and nuclei trying to access systems of growing complexity. The central question in the design of those approximations is a proper accounting of the coupling electron-nuclei and of the quantum features of the problem. In this paper, we approach the problem in the framework of the exact factorization of the electron-nuclear wavefunction, re-deriving and improving the coupled-trajectory mixed quantum-classical (CT-MQC) algorithm recently developed to solve the exact-factorization equations. In particular, a procedure to include quantum nuclear effects in CT-MQC is derived, and tested on a model system in different regimes.

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Copyright information

© EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Laboratoire de Chimie Physique, UMR 8000 CNRS/University Paris-SudOrsayFrance
  2. 2.IBM Research GmbH, Zürich Research LaboratoryRüschlikonSwitzerland
  3. 3.Institute for Applied Computing “Mauro Picone” (IAC), CNRRomaItaly
  4. 4.School of Physics, University College of Dublin UCD – BelfieldDublin 4Ireland
  5. 5.Università di Roma La SapienzaRomaItaly

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