45 citations · 183 across the 7 of their papers we have counts for
7 papers
Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods
L. Hozoi, U. Birkenheuer, H. Stoll +1
A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The…
Ab initio wavefunction based methods for excited states in solids: correlation corrections to the band structure of ionic oxides
L. Hozoi, U. Birkenheuer, P. Fulde +2
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ioni…
Frozen local hole approximation
Elke Pahl, Uwe Birkenheuer
The frozen local hole approximation (FLHA) is an adiabatic approximation which is aimed to simplify the correlation calculations of valence and conduction bands of solids and polym…
A simplified method for the computation of correlation effects on the band structure of semiconductors
Uwe Birkenheuer, Peter Fulde, Hermann Stoll
We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle pict…
Localization of Wannier functions for entangled energy bands
Uwe Birkenheuer, Dmitry Izotov
A new method for the localization of crystalline orbitals for entangled energy bands is proposed. It is an extension of the Wannier-Boys algorithm [C. M. Zicovich-Wilson, R. Dovesi…
Ab initio Green's function formalism for band structures
Christian Buth, Uwe Birkenheuer, Martin Albrecht +1
Using the Green's function formalism, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation. It is based on the algebraic diag…