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Lecture Meta van Faassen

Rooster

WanneerWaar
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
Start: 14.00
Location: FWN-Building 5118.-152
Host: Michael Filatov
Telephone: +31 50 363 4377

Abstract

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 [1].

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.

 

[1] M. van Faassen and K. Burke,  Phys. Chem. Chem. Phys. 11:4437 – 4450, 2009.

Laatst gewijzigd:22 oktober 2012 14:30