Visar resultat 1 - 5 av 18 avhandlingar innehållade ordet DMFT.
Sammanfattning : This thesis focus on the magnetic behavior, from single atoms to bulk materials. The materials considered in this thesis have been studied by computational methods based on ab initio theory, density functional theory (DFT), including treatment of the spin-orbit coupling, non-collinear magnetism, and methods capable of treating discorded systems. LÄS MER
Sammanfattning : This work presents new development and applications of ab-initio simulation tools for material science. Focus lies on materials with strong electronic correlation and strong spin-orbit coupling. LÄS MER
Sammanfattning : We describe the rare-earth elements using the Hubbard I approximation. We show that the theory reproduces the cohesive properties, like the volume and bulk modulus, and we find an excellent agreement between theory and experiment for the (inverse) photo emission spectra of the valence band. 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. Correlated Electronic Structure of Materials : Development and Application of Dynamical Mean Field Theory
Sammanfattning : This thesis is dedicated to the development, implementation and application of a combination of Density Functional Theory and Dynamical Mean Field Theory. The resulting program is shown through several examples to be a powerful and flexible tool for calculating the electronic structure of strongly correlated materials. LÄS MER