Lecture Meta van Faassen
|09 oktober 2009||FWN-Building 5118.-152, Nijenborgh 4, 9747 AG, Groningen|
|Speaker:||Dr. Meta van Faassen|
|Affiliation:||Theoretische Chemie, Vrije Universiteit, Amsterdam|
|Title:||Time-dependent density functional theory of high excitations: To infinity, and beyond|
|Date:||Fri Oct 9, 2009|
|Telephone:||+31 50 363 4377|
In this presentation I give an overview of the theoretical background for obtaining both quantum defects and scattering phase shifts from time-dependent density functional theory. This work was recently publishes as a perspective paper in PCCP .
The quantum defect on the negative energy side of the energy spectrum of atoms and the electron-scattering phase shift on the positive energy side merge continuously at E = 0, allowing both to be found by the same method. The quantum defects can be found straightforwardly from the excitation energies of TDDFT. To obtain single-channel elastic electron-atom scattering phase shifts from time-dependent density functional theory(TDDFT), the system is placed in a spherical box, and TDDFT is used to calculate its discrete spectrum, from which phase shifts are deduced.
We illustrate our method with a simple, one-dimensional example: the delta well potential. As an example of a real systems, we show results for the elastic electron scattering from the H atom and the He+ ion. Our results are remarkably accurate for these systems.
Finally, some ideas of expanding the method to molecules are discussed.
 M. van Faassen and K. Burke, Phys. Chem. Chem. Phys. 11:4437 – 4450, 2009.
|Laatst gewijzigd:||22 oktober 2012 14:30|