Séminaire : Density Functional Perturbation Theory Calculation of Physical Properties for Molecular and Solid State Systems

Lecture Prof. Bernard KIRTMAN Department of Chemistry and Biochemistry University of California at Santa Barbara e-mail : kirtman@chem.ucsb.edu

A non-canonical perturbation method for calculating the physical properties of molecules and solids using Kohn-Sham Density Functional Theory (DFT) will be presented. Our method includes the response of the electron density to the measuring field. In the case of those solids that can be represented as periodic, the phase of the Bloch orbitals must be explicitly taken into account, as will be illustrated for electric dipole properties including nonlinear optical and structural responses to static/dynamic electric fields. A comparison will be made with magnetic dipole properties, with the case of optical rotation to be discussed in that context. Spin-dependent properties, such as those that arise from spin-orbit coupling, are treated through spin-current DFT thereby providing the magnetization as well as spin- and orbital-current densities in addition to total/orbital energies.
Finally, it will be shown how our perturbation method can be adapted to account for computational difficulties associated with using a large atomic orbital basis set in electronic structure calculations.

Contact : CHAMPAGNE Benoît - 081724554 - benoit.champagne@unamur.be
Télecharger : vCal