Browsing Faculty of Arts and Sciences by Keyword "eigenvalues and eigenfunctions"

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    • First Principles Semiclassical Calculations of Vibrational Eigenfunctions 

      Ceotto, Michele; Valleau, Stéphanie; Tantardini, Gian Franco; Aspuru-Guzik, Alán (American Institute of Physics, 2011)
      Vibrational eigenfunctions are calculated on-the-fly using semiclassical methods in conjunction with ab initio density functional theory classical trajectories. Various semiclassical approximations based on the time-dependent ...