Gordon Godfrey Theoretical Seminar 2006
Relativistic
electronic structure theory: application to parity violation in molecules
and clusters.
Dr.
Harry Quiney
Centre
for Coherent X-ray Science
School of Physics
The University of Melbourne
Date
12 pm, Tuesday, 28 March, 2006
School of Physics,
Room 5
Abstract:
A relativistic theory of electronic structure is required in studies
of the properties of heavy elements, especially in the calculation of
electronic properties that probe the charge-current density in the neighbourhood
of heavy nuclei. Computational implementations of theories based on
the zero-order solution of mean-field Dirac-Coulomb-Breit equations
and the application of relativistic many-body corrections have been
standard practice for a very long time in atomic physics. The extension
of this approach to molecules, however, has been hampered by technical
problems stemming from the representation of Dirac operators in a finite
basis set, and a perception that the computational cost of evaluating
the multi-centre interaction matrix elements over four-component Dirac
spinors would be prohibitive. In this talk, we describe practical implementations
of schemes based on Dirac-Coulomb-Breit and Dirac-Kohn-Sham models that
have already been applied to the determination of molecular structures,
the calculation of parity-violating effects in chiral polyatomic systems,
and studies of PT-odd effects in polar diatomic species. The extension
of this scheme to relativistic descriptions of the solid state will
also be outlined in the context of its application to the calculation
of parity violating and hyperfine interactions.
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