Related papers: Ab initio wavefunction based methods for excited s…
Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…
We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids…
We use the dynamical mean field method to investigate electronic properties of heterostructures in which finite number of Mott-insulator layers are embedded in a spatially infinite band-insulator. The evolution of the correlation effects…
The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…
Covalent organic frameworks (COFs) offer a high degree of chemical and structural flexibility. There is a large family of COFs built from 2D sheets that are stacked to form extended crystals. While it has been common to represent the…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
The metal-semiconductor contact is a major factor limiting the shrinking of transistor dimension to further increase device performance. In-plane edge contacts have the potential to achieve lower contact resistance due to stronger orbital…
Vanadium dioxide, VO2, and its metal-insulator transition at T=340K continues to receive considerable interest. The question whether the physics of the insulating low-temperature phase is dominated by the Mott or the Peierls scenario, i.e.…
We have combined large-scale, $\Gamma$-point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing…
Applying a continuous-time quantum Monte-Carlo algorithm we calculate the exact coherent band dispersion and the density of states of a two dimensional lattice polaron in the region of parameters where any approximation might fail. We find…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
We consider an electrostatically induced square lattice of quantum dots and study the role of electron-electron correlations in the resulting electronic features of the system. We utilize the Wannier functions methodology in order to…
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…
We studied the band gap of {\beta}-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of generalized gradient approximation (GGA), GGA+U, GW and the hybrid…
The electronic band structure of many compounds, e.g., carbon-based structures, can exhibit essentially no dispersion. Models of electrons in flat-band lattices define non-perturbative strongly correlated problems by default. We construct a…
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
First principles study of structural, elastic, and electronic properties of the cubic perovskitetype BaHfO$_3$ has been performed using the plane wave ultrasoft pseudo-potential method based on density functional theory with revised…
Using indium as a test case, we investigate the accuracy of the electron-phonon coupling calculated with state-of-the-art ab initio and many-body theory methods. The ab initio calculations -- where electrons are treated in the local-density…
We provide a systematic study on the electronic structure of a series of Ta$_2$O$_5$ polymorphs using standard density functional theory (DFT) calculations as well as the more accurate many-body perturbation theory within the GW…