Related papers: Dielectric dependent hybrid functionals for hetero…
Contact problems with Coulomb friction in linear elasticity are notoriously difficult and their mathematical analysis is still largely incomplete. In this paper, a model problem with heterogeneous friction coefficient is considered in…
In this work, we study the synergistic correlated states in two distinct types of interacting electronic systems coupled by interlayer Coulomb interactions. We propose that this scenario can be realized in a type of Coulomb-coupled…
Electrostatic interactions play an important role in numerous self-assembly phenomena, including colloidal aggregation. Although colloids typically have a dielectric constant that differs from the surrounding solvent, the effective…
The nematic phase transition in electronic liquids, driven by Coulomb interactions, represents a new class of strongly correlated electronic ground states. We studied suspended samples of bilayer graphene, annealed so that it achieves very…
The two-dimensional (2D) homogeneous electron gas (HEG) is a fundamental model in quantum many-body physics. It is important to theoretical and computational studies, where exchange-correlation energies computed in it serve as the…
The nonlinear optical properties and electro-optic effects of some oxygen-octahedric ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle…
We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO$_3$, a prototypical room-temperature multiferroic, using a variety of static and dynamical first-principles methods. Conventional static Hubbard…
The dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielectric function has great significance in the study of the…
In the description of the interaction between electrons beyond the classical Hartree picture, bare exchange often yields a leading contribution. Here we discuss its effect on optical spectra of solids, comparing three different frameworks:…
We study the energetic properties of finite but internally homogeneous D-dimensional electron droplets in the strict-correlation limit. The indirect Coulomb interaction is found to increase as a function of the electron number, approaching…
Electronic Coulomb excitations in monolayer silicene are investigated by using the Lindhard dielectric function and a newly developed generalized tight-binding model (G-TBM). G-TBM simultaneously contains the atomic interactions, the…
The band structure and size-scaling of electronic properties in self-assembled cyclic oligothiophene nanotubes are investigated using density functional theory (DFT) for the first time. In these unique tubular aggregates, the {\pi}-{\pi}…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
Recently, we introduced the screened-exchange range-separated hybrid (SE-RSH) functional to account for spatially dependent dielectric screening in complex materials. The SE-RSH functional has shown good performance in predicting the…
Beyond the study of individual materials, their interfaces and arising functionality are crucial enablers of fundamental science and technological applications. Recently, the arena of two-dimensional (2D) materials was extended to so-called…
We study the behavior of a two-component plasma made up of non-additive hard disks with a logarithmic Coulomb interaction. Due to the Coulomb repulsion, long-wavelength total density fluctuations are suppressed and the system is globally…
We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of…
The electronic exchange-correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of material properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an…
Correlated materials with open-shell d- and f-ions having degenerate band edge states show a rich variety of interesting properties ranging from metal-insulator transition to unconventional superconductivity. The textbook view for the…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…