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Journal of Chemical Physics / Volume 136 / Issue 6 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 136, 064104 (2012); http://dx.doi.org/10.1063/1.3682980 (6 pages)

Coherent control and time-dependent density functional theory: Towards creation of wave packets by ultrashort laser pulses

Shampa Raghunathan and Mathias Nest

Theoretische Chemie, TU München, Lichtenbergstr. 4, 85747 Garching, Germany

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(Received 21 October 2011; accepted 19 January 2012; published online 10 February 2012)

Explicitly time-dependent density functional theory (TDDFT) is a formally exact theory, which can treat very large systems. However, in practice it is used almost exclusively in the adiabatic approximation and with standard ground state functionals. Therefore, if combined with coherent control theory, it is not clear which control tasks can be achieved reliably, and how this depends on the functionals. In this paper, we continue earlier work in order to establish rules that answer these questions. Specifically, we look at the creation of wave packets by ultrashort laser pulses that contain several excited states. We find that (i) adiabatic TDDFT only works if the system is not driven too far from the ground state, (ii) the permanent dipole moments involved should not differ too much, and (iii) these results are independent of the functional used. Additionally, we find an artifact that produces fluence-dependent excitation energies.

© 2012 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. COMPUTATIONAL DETAILS
  3. RESULTS
    1. LiCN molecule
    2. Li 2 C 2 molecule
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

atom-photon collisions, density functional theory, excited states, ground states, laser cooling, molecule-photon collisions

PACS

  • 31.15.E-

    Density-functional theory

  • 37.10.-x

    Atom, molecule, and ion cooling methods

  • 32.80.Rm

    Multiphoton ionization and excitation to highly excited states

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3682980

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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