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Projekt
Development of efficient and quasirelativistic two-component program package for Hartree-Fock and Density Functional calculations
Antragsteller
Professor Dr. Christoph van Wüllen
Fachliche Zuordnung
Theoretische Chemie: Elektronenstruktur, Dynamik, Simulation
Förderung
Förderung von 2005 bis 2014
Projektkennung
Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 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-Verfahren
Schwerpunktprogramme
