On the Combination of TDDFT with Molecular Dynamics: New Developments

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

Abstract

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

Keywords

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

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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