Browsing by Subject "Density functionals"

Now showing items 1-4 of 4

    • Henry's Law Behavior and Density Functional Theory Analysis of Adsorption Equilibrium 
      Schindler, Bryan Joseph (2008-08-15)
      Department: Chemical Engineering
      This work focuses on three different aspects of adsorption equilibrium: the measurement of adsorption equilibrium into the Henry's law region for n-pentane, the calculation of the maximum isosteric heat of adsorption ...
    • High-energy attosecond-width electron diffraction simulations 
      Kidd, Daniel (Vanderbilt University. Department of Physics and Astronomy, 2013-04-22)
      Electron microscopy has been the recent subject of molecular imaging due to the strength of the electrons' interaction with the target molecule making for a detailed pattern at a small scale.[1] To achieve the best 4D ...
    • Real-time real-space density functional theory calculations of electron scattering in materials 
      Wyatt, Benjamin (Vanderbilt University. Dept. of Physics and Astronomy, 2012-05-04)
      Density functional theory is utilized in real-time, real-space simulations of LEED measurements and attosecond electron scattering. For LEED measurements, we find that our simulation results agree well with experimental ...
    • Simulations of Nano-Structures in Time Dependent External Fields 
      Atkinson, Mackenzie (Vanderbilt University. Department of Physics and Astronomy, 2013-04-22)
      Time Dependent Density Functional Theory is used to probe the structure of matter. Coulomb explosion of small hydrocarbons driven by strong laser pulses and electron holography of molecules are studied in a theoretical ...