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We have obtained the exact ground state wave functions of the Anderson-Hubbard model for different electron fillings on a 4x4 lattice with periodic boundary conditions - for 1/2 filling such ground states have roughly 166 million states.…
Van der Waals layered materials, such as transition metal dichalcogenides (TMDs), are an exciting class of materials with weak interlayer bonding which enables one to create van der Waals heterostructures (vdWH). Recent work has shown that…
Two-dimensional covalent organic frameworks (2D-COFs) are an emerging family of catalytical materials with well-defined molecular structures. The stacking of 2D nanosheets and large intrinsic bandgaps significantly impair their performance.…
Accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most…
The layered transition metal dichalcogenide vanadium disulfide (VS$_2$), which nominally has one electron in the $3d$ shell, is potent for strong correlation physics and is possibly another realization of an effective one-band model beyond…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified…
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…
This paper presents a novel physically consistent analytical model for two-dimensional (2D) waveguide-fed metasurface antennas that is based on the discrete dipole approximation. The proposed framework extends previous works deriving…
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…
Layered indium selenides ($In_{2}Se_{3}$) have recently been discovered to host robust out-of-plane and in-plane ferroelectricity in the $\alpha$ and $\beta$' phases, respectively. In this work, we utilise angle-resolved photoelectron…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
Low-dimensional metal-semiconductor vertical heterostructures (VH) are promising candidates in the search of electronic devices at the extreme limits of miniaturization. Within this line of research, here we present a…
A fully self-consistent density-functional theory (DFT) with improved functionals is used to provide a comprehensive account of structural, electronic, and optical properties of C$_{3}$N$_{4}$ polymorphs. Using our recently developed van…
The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast the dispersive permittivity tensor, using both a low-energy…
Utilizing three-terminal tunnel emission of ballistic electrons and holes, we have developed a method to self-consistently measure the bandgap of semiconductors and band discontinuities at semiconductor heterojunctions without any…
The predictive accuracy of popular extensions to density-functional theory (DFT) such as DFT+U and DFT plus dynamical mean-field theory (DFT+DMFT) hinges on using realistic values for the screened Coulomb interaction U. Here, we present a…
In the field of 2D materials, transition metal dichalcogenides (TMDs) are gaining attention for electronic applications. Our study delves into the H-phase monolayer VS$_2$ of the TMD family, analyzing its electronic structure and how strain…
The analysis of wireless communication channels at the mmWave, sub-THz and THz bands gives rise to difficulties in the construction of antenna arrays due to the small maximum inter-element spacing constraints at these frequencies. Arrays…