Ultrafast Laser-Induced Processes Described by Ab Initio Molecular Dynamics

  • Leticia González
  • Philipp Marquetand
  • Martin Richter
  • Jesús González-Vázquez
  • Ignacio Sola
Part of the Springer Series in Chemical Physics book series (CHEMICAL, volume 107)


This chapter introduces theoretical methods that integrate the equations of motion of electrons and nuclei in molecules, including all degrees of freedom and all types of couplings. We are concerned with methods that treat the electronic motion quantum-mechanically, by expanding the electronic wave function in a relatively small basis of eigenstates of the Hamiltonian, and the nuclear motion classically, as an ensemble of trajectories each unfolding on a single electronic state at a given time, but allowing to switch between states. In particular, we focus on a quite novel method called the SHARC (Surface-Hopping in the Adiabatic Representation including arbitrary Couplings) scheme. The main novelty of SHARC consists in the evaluation of the transition probability between electronic states, which is performed by surface-hopping techniques in the adiabatic representation, essentially treating on the same footing both non-adiabatic beyond Born-Oppenheimer transitions (intersystem crossing, internal conversion) and laser-induced crossings. The choice of approximations and representation is particularly useful in evaluating the dynamics when the laser field or non-adiabatic couplings are strong. In the chapter we show examples of the performance of the scheme in two scenarios. In the first one, the dynamics of the system is simulated starting in the electronic excited state assuming an instantaneous excitation. In the second one, the interaction of the system with an external laser field is explicitly considered. This approach is necessary when deactivation occurs during the laser excitation. Moreover, the explicit consideration of the external field permits the use of quantum control schemes. We consider here two limiting cases, the impulsive and the adiabatic time-evolution, represented by two paradigmatic control schemes, the ultrafast pump-dump control and the APLIP (Adiabatic Passage by Light Induced Potentials) scheme, respectively.


Laser Field Electronic Wave Function Adiabatic Passage Adiabatic Regime Adiabatic Representation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



This work is financed by the Deutsche Forschungsgemeinschaft (DFG) within the project GO 1059/6-1, by the German Federal Ministry of Education and Research within the research initiative PhoNa, the Dirección General de Investigación of Spain under Project No. CTQ2012-36184, a Juan de la Cierva contract, and the European COST Action CM0702.


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Copyright information

© Springer International Publishing Switzerland 2014

Authors and Affiliations

  • Leticia González
    • 1
  • Philipp Marquetand
    • 1
  • Martin Richter
    • 1
  • Jesús González-Vázquez
    • 2
  • Ignacio Sola
    • 2
  1. 1.Institute of Theoretical ChemistryUniversity of ViennaViennaAustria
  2. 2.Departamento de Química Física IUniversidad ComplutenseMadridSpain

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