Project Details
Projekt
Development of efficient and quasirelativistic two-component program package for Hartree-Fock and Density Functional calculations
Applicant
Professor Dr. Christoph van Wüllen
Subject Area
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Term
from 2005 to 2014
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 15867521
In the chemistry of heavy and super heavy element compounds, the influence of spin-orbit coupling is so strong that one has to go beyond one-component (scalarrelativistic) approximations. Since the so-called “fully relativistic” four-component methods are still (much) too expensive for routine applications, the objective of this project is the development of two-component approaches whose computational effort is comparable to scalar-relativistic methods but whose accuracy so good that four-component results can be duplicated. We are mainly interested in two-component density functional and Hartree-Fock methods since these can applied to large molecules. In this funding period, we want to (a) implement MP2, the simplest ab initio correlation method, with two-component spinors and (b) derive and implement a well-founded quasirelativistic theory of second-order magnetic properties. Furthermore, investigations on analytical properties of Douglas-Kroll operators (especially its eigenfunctions) shall be continued.
DFG Programme
Priority Programmes
