On the Combination of TDDFT with Molecular Dynamics: New Developments

  • José L. Alonso
  • Alberto Castro
  • Pablo Echenique
  • Angel Rubio
Part of the Lecture Notes in Physics book series (LNP, volume 837)


In principle, we should not need the time-dependent extension of density-functional theory (TDDFT) for excitations.


Molecular Dynamic Electronic Excited State Adiabatic Basis Ground State Potential Energy Surface Equilibrium Density Matrix 
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Copyright information

© Springer-Verlag Berlin Heidelberg  2012

Authors and Affiliations

  • José L. Alonso
    • 1
  • Alberto Castro
    • 2
  • Pablo Echenique
    • 1
    • 3
    • 6
  • Angel Rubio
    • 4
    • 5
  1. 1.Departamento de Física TeóricaUniversidad de ZaragozaZaragozaSpain
  2. 2.Instituto de Biocomputación y Física de Sistemas ComplejosUniversidad of ZaragozaZaragozaSpain
  3. 3.Instituto de Química Física “Rocasolano”CSICMadridSpain
  4. 4.Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de Física de MaterialesUniversidad del País Vasco Centro de Física de Materiales CSIC-UPV/EHU-MPC and DIPCSan SebastiánSpain
  5. 5.Fritz-Haber-Institut der Max-Planck-GesellschaftBerlin-DahlemGermany
  6. 6.Unidad Asociada IQFR-BIFIZaragozaSpain

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