Universität zu Köln
Theoretische Chemie
Greinstraße 4
50939 Köln
0221/470-6893
0221/470-6896
m.dolg@uni-koeln.de
PROJECTS
Wannier-type orbital based Hartree-Fock (-Wigner) electronic structure theory and wavefunction-based correlation treatment for periodic systems
PRINCIPAL INVESTIGATOR
|
Prof. Dr.
Michael Dolg Universität zu Köln Theoretische Chemie Greinstraße 4 |
TOGETHER WITH
 |
Dr.
Michael Hanrath Universität zu Köln Theoretische Chemie Greinstraße 4 |
PROJECT RESEARCH ASSISTANT
 |
Dipl.-Chem.
Rebecca Fondermann Universität zu Köln Theoretische Chemie Greinstraße 4 |
ABSTRACT
Hartree-Fock-Wigner theory (HFWT) as an alternative to
density functional theory (DFT) and wavefunction theory (WFT)
will be further explored. Emphasis will be set on the
parametrization and/or development of more accurate correlation
kernels equally suitable for all kinds of bonding in finite
systems (covalent, ionic, van der Waals). Efficient integral pre-screening
methods will be searched for. Possible extensions to the multi-reference
case will be examined. The incremental scheme for the evaluation
of correlation energies of periodic systems will be extended to
cases not well described by a single set of closed-shell orbitals.
This extension will be achieved by means of a recently developed
multi-reference exponential ansatz (MREA) for the wavefunction,
which reduces to the coupled cluster ansatz in single-reference
cases. Both HFWT and MREA will be interfaced to a recently coded
automatized scheme for the evaluation of correlation energy
increments and applied to a number of finite and periodic test
systems.