Hybrid LDA and generalized tight-binding method for electronic structure calculations of strongly correlated electron systems

Electronic structure calculations of strongly correlated electron systems by the dynamical mean-field method

In recent years understanding of the physics of strongly correlated materials has undergone tremendous increase. This is in part due to the advances in the theoretical treatments of correlations, such as the development of dynamical mean-field theory DMFT .1 This approach offers a minimal description of the electronic structure of correlated materials, treating both the Hubbard and the quasipar...

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA +U method

A generalization of the local density approximation (LDA) method for systems with strong Coulomb correlations is described which gives a correct description of the Mott insulators. The LDA + U method takes into account orbital dependence of the Coulomb and exchange interactions which is absent in the LDA. The scheme can be regarded as a ‘firstprinciples’ method because there are no adjustable p...

Non-Primitive Rectangular Cells for Tight-Binding Electronic Structure Calculations

Rectangular non-primitive unit cells are computationally convenient for use in nanodevice electronic structure and transport calculations. When these cells are used for calculations of structures with periodicity, the resulting bands are zone-folded and must be unfolded in order to identify important gaps and masses. Before the zone-unfolding method can be applied, one must first determine the ...

Strongly correlated electron systems.

Strongly correlated electron systems.