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Relativistic calculation of electric and magnetic properties of molecules

Objective



The proposed research concerns the development of relativistic quantum mechanical methods for the calculation of electric and magnetic properties of molecules. A relativistic approach is of crucial importance in treatment of molecules that contain heavy atoms. The electrons will obtain very high kinetic energies due to the steep Coulomb potential near these nuclei and their motion should either be described in a relativistic framework or the results should be confected for so-called relativistic effects. We plan to set up a novel method that does the former, using relativistic theory from the outset. This is done by defining the second-quantized electronic Hamiltonian in tenns of relativistic Dirac-Fock (MC)SCF spinors. In this project we will first focus on the formulation and implementation of a 4-component relativistic second-order polarization propagator method. Extension of our methods for relativistic configuration interaction and coupled cluster calculations is also planned.

Funding Scheme

RGI - Research grants (individual fellowships)

Coordinator

UNIVERSITY OF SOUTHERN DENMARK - UNIVERSITY OF ODENSE
Address
55,Campusvej 55
5230 Odense
Denmark

Participants (1)

Not available
Netherlands