PROJECTS
Development of efficient
and quasirelativistic two-component program package
for Hartree-Fock and Density Functional
calculations
PRINCIPAL INVESTIGATOR
 |
Prof. Dr.
Christoph van Wüllen Technische Universität Kaiserslautern Lehrgebiet Physikalische/Theoretische Chemie Erwin-Schrödinger-Straße |
PROJECT RESEARCH ASSISTANT
ABSTRACT
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
(scalar-relativistic) 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.
0631/2052749
0631/2052750