Verknüpfung von GW und Dynamischer Molekularfeldtheorie

01.07.2010 - 30.06.2013
Forschungsförderungsprojekt
Material calculations on the basis of the local density approximation (LDA) plus dynamical mean field theory (DMFT) approach represent a major step forward, since strong electronic correlation effects are included. For truly parameter-free ab initio calculations, however, two severe shortcomings persist: (i) the screened Coulomb interaction is usually considered to be an adjustable parameter in LDA+DMFT and (ii) the so-called double counting problem, e.g., it is difficult to determine the electronic correlations already accounted for on the LDA level. While one might mitigate this by constrained LDA calculations, a conceptionally preferable and well-defined approach is to substitute LDA by GW. The main goal of this project is to implement the GW+DMFT approach and to make the program package available to the scientific community. We will apply this approach in cases where GW+DMFT is superior from a physical point of view, i.e., if the exchange is important besides strong electronic correlations. Examples are (i) semiconductors where GW gives much better band gaps than LDA and where, if transition metals are present, strong correlations need to be included as well and (ii) possibly novel superconductors such as cuprates and iron pnictides, where the exchange interactions between transition metal d electrons and oxygen p respectively As p holes might be important.

Personen

Projektleiter_in

Projektmitarbeiter_innen

Institut

Förderungmittel

  • FWF - Österr. Wissenschaftsfonds (National) Fonds zur Förderung der wissenschaftlichen Forschung (FWF)

Forschungsschwerpunkte

  • Computational Materials Science: 100%

Schlagwörter

DeutschEnglisch
Computal Materials ScienceComputal Materials Science
Strongly Correlated ElectronsStrongly Correlated Electrons
Solid State TheorySolid State Theory
Dynamical Mean Field TheoryDynamical Mean Field Theory
Computal Materials ScienceComputal Materials Science

Publikationen