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 establish a scheme which allows to apply the very successful and highly accurate wave-function based correlation methods used in quantum chemistry to describe the electronic structure of molecules and atoms also in solid state physics where one usually deals with periodically extended systems. To account for the infinitely many electrons in such systems the predominantly local character of electron correlation is consequently exploited; resulting in a scheme based on localized electron orbitals, highly transferable Hamiltonian matrix elements in a page local description and an incremental technique to sum up the individual correlation contributions. Our target is the quasi-particle band structure, i.e. the state-resolved ionisation potentials and electron affinities, of solids and polymers, which is one of the most important electronic property of periodic systems. Appropriately incorporating the effects of electron correlation in these band structures is important, because most of the commonly used approaches to the electronic structure of periodic systems fails to predict the fundamental band gap properly.

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)..