PROJECTS

Wave-function-based correlation method for ground states and excited electron hole and attachment states of periodic systems

PRINCIPAL INVESTIGATOR

Dr. habil. Uwe Birkenheuer Max-Planck-Institut für Physik komplexer Systeme, Dresden Nöthnitzer Str. 38 01187 Dresden Germany +49 (351) 871-2117 +49 (351) 871-2199 birken@mpipks-dresden.mpg.de

PROJECT RESEARCH ASSISTANT

ABSTRACT

The aim of the ‘Correlated Wave Functions in Solids’ project is to develop techniques which allows to apply the highly accurate and very successful quantum chemical wave-function based correlation methods also to solids and other extended systems. This also includes Greens’s function approaches which are based on full ab initio Hamiltonians and flexible Gaussian basis sets. Spatial locality is consequently exploited in all these schemes to be able to tackle the, in principle, infinitely many electrons in such systems. Localized Hartree-Fock orbitals and local many-particle wave functions and configuration space functions are the essential ingredients here.
Our main target is the quasi-particle band structure, i.e. state-resolved ionization potentials and electron affinities of solids and polymers, but we are also interested in optical excitations and the formation of bound electron-hole pairs (excitons). Inclusion of electron correlation in a sound and well-controllable way is crucial for a proper determination of all these fundamental material properties.

PUBLICATIONS

U. Birkenheuer and D. Izotov,
Localization of Wannier Functions for Entangled Energy Bands
Phys. Rev. B71 125116 (2005).

V. Bezugly and U. Birkenheuer,
Multireference Configuration Interaction Treatment of Excited-State
Electron Correlation in Periodic Systems: the Band Structure of trans-Polyacetylene
Chem. Phys. Lett. 399 57-61 (2004)..