Visar resultat 1 - 5 av 50 avhandlingar innehållade ordet GW.
1. Atomistic modelling of functional solid oxides for industrial applications : Density Functional Theory, hybrid functional and GW-based studies
Sammanfattning : In this Thesis a set of functional solid oxides for industrial applications have been addressed by first principles and thermodynamical modelling. More specificially, measurable quantities such as Gibbs free energy, geometry and electronic structure have been calculated and compared when possible with experimental data. LÄS MER
Sammanfattning : We study the effects of local vertex corrections to the self energy of the electron gas. We find that a vertex derived from time-dependent density-functional theory can give accurate self energies without including the explicit time dependence of the exchange-correlation potential provided, however, that a proper decay at large momentum transfer (large q) is built into the vertex function. LÄS MER
Sammanfattning : In this thesis, we have studied the electronic and optical properties of solar energy m-terials. The studies are performed in the framework of density functional theory (DFT), GW, Bethe-Salpeter equation (BSE) approaches and Kinetic Monte Carlo (KMC). We present four sets of results. LÄS MER
Sammanfattning : This work describes a new formalism for Fermionic thermal Greens functions that are discretized in imaginary time. The discretization makes the thermal Greens function periodic in imaginary (Matsubara) frequency space and requires a generalisation of the Dyson equation and Luttinger-Ward-Baym-Kadanoff functional. LÄS MER
5. Unifying first-principles and model approaches for strongly correlated materials : Interplay between long- and short-range correlations
Sammanfattning : In materials with open 3$d$ and 4$f$ shells the valence electrons are relatively localized around the atoms which leads to large electron-electron correlations. These, so called strongly correlated materials, exhibit many intriguing properties such as high $T_c$ superconductivity, colossal magneto-resistance and heavy fermion behaviour. LÄS MER