Related papers: Dielectric dependent hybrid functionals for hetero…
We present an accurate free-energy functional for liquid water written in terms of a set of effective potential fields in which fictitious noninteracting water molecules move. The functional contains an \emph{exact} expression of the…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…
There is an ever increasing interest in the development of plasmonic 2D nanomaterials, with widespread applications in optoelectronics, high resolution microscopy, imaging and sensing, among others. With the current ability of ultrathin…
The electronic energy spectrum of graphene electron subjected to a homogeneous magnetic field in the presence of a charged Coulomb impurity is studied analytically within two-dimensional Dirac-Weyl picture by using variational approach. The…
The complex dielectric functions of LiNbO$_2$ were determined using optical transmittance and reflectance spectroscopies at room temperature. The measured dielectric function spectra reveal distinct structures at several bandgap energies.…
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with…
We propose a systematic procedure for constructing effective models of strongly correlated materials. The parameters, in particular the on-site screened Coulomb interaction U, are calculated from first principles, using the GW…
HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…
Rigorous theories connecting physical properties of a heterogeneous material to its microstructure offer a promising avenue to guide the computational material design and optimization. We present here an efficient Fourier-space based…
We study the effective interaction mediated by strongly coupled Coulomb fluids between dielectric surfaces carrying quenched, random monopolar charges with equal mean and variance, both when the Coulomb fluid consists only of mobile…
The paper determines and classifies the spectrum of a non-self-adjoint operator pencil generated by the time-harmonic Maxwell problem with a nonlinear dependence on the frequency for the case of two homogeneous materials joined at a planar…
Solid-state materials have recently emerged as a new stage of strong-field physics and attosecond science. The mechanism of the electron dynamics driven by an ultrashort intense laser pulse is under intensive discussion. Here we…
For atomic thin layer insulating materials we provide an exact analytic form of the two-dimensional screened potential. In contrast to three-dimensional systems where the macroscopic screening can be described by a static dielectric…
We use an efficient projection scheme for the Fock operator to analyze the size dependence of silicon quantum dots (QDs) electronic properties. We compare the behavior of hybrid, screened hybrid and local density functionals as a function…
Coulomb drag between parallel two-dimensional electronic layers is an excellent tool for the study of electron-electron interactions. In actual experiments, the layers display spatial charge density fluctuations due to imperfections such as…
The strong-interaction limit of the Hohenberg-Kohn functional defines a multimarginal optimal transport problem with Coulomb cost. From physical arguments, the solution of this limit is expected to yield strictly-correlated particle…
We study the possibility of ferromagnetism in metals. The metal is described by two hybridized bands one of which includes Hubbard correlation whereas the other is uncorrelated. We parametrize the ratio of the band widths and their centers…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting. It is shown that…