Related papers: Dielectric dependent hybrid functionals for hetero…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
The local approach to computing electrostatic interactions proposed by Maggs and adapted by Pasichnyk for molecular dynamics simulations is extended to situations where the dielectric background medium is inhomogeneous. We furthermore…
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…
Recently synthesized 3D materials with Dirac spectrum exhibit peculiar electric transport qualitatively different from its 2D analogue, graphene. Neglecting impuritiy scattering, the real part of the conductivity is strongly frequency…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB…
As the continuing down-scaling of field-effect transistors (FETs) in more-than-Moore integrated circuits, finding new functional two-dimensional (2D) materials with a higher dielectric constant (high-k) serve as gate dielectrics is…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Non-conductive materials like rubbers, plastics, ceramics, and even semiconductors have the property of flexoelectricity, which means that they can generate electricity when bent and twisted. However, an irregular shape or a peculiar load…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
We develop a formalism for the calculation of the macroscopic dielectric response of composite systems made of particles of one material embedded periodically within a matrix of another material, each of which is characterized by a well…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
Motivated by recent experiments, we append long ranged Coulomb interactions to dominant strong local correlations and study the resulting $t$-$J$-$V_C$ model for the 2-dimensional cuprate materials. This model includes the effect of short…
A simple and completely general representation of the exact exchange-correlation functional of density-functional theory is derived from the universal Lieb-Oxford bound, which holds for any Coulomb-interacting system. This representation…
We study the asymptotic long-range behavior of the time-dependent correlation function of the surface charge density induced on the interface between two media of distinct dielectric functions which are in thermal equilibrium with one…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. The discussed interface potential drop is a…
Using the quasiparticle self-consistent GW (QSGW) and local-density (LD) approximations, we calculate the q-dependent static dielectric function, and derive an effective 2D dielectric function corresponding to screening of point charges. In…
Recently fabricated InSe monolayers exhibit remarkable characteristics that indicate the potential of this material to host a number of many-body phenomena. Here, we consistently describe collective electronic effects in hole-doped InSe…