Related papers: An anisotropic functional for two-dimensional mate…
Recent progress in the formulation of a fully dynamical local approximation to time-dependent Density Functional Theory appeals to the longitudinal and transverse components of the exchange and correlation kernel in the linear…
Anisotropy is ubiquitous in solids and enhanced in low-dimensional materials. In response to an electromagnetic wave, anisotropic absorptive and refractive properties result in dichroic and birefringent optical phenomena both in the linear…
A method to reconstruct weakly anisotropic inhomogeneous dielectric tensors inside a transparent medium is proposed. The mathematical theory of Integral Geometry is cast into a workable framework which allows the full determination of…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
The effect of the nitrided layer introduced by NO annealing on the electronic structure and carrier scattering property of the 4H-SiC(0001)/SiO$_2$ interface is investigated by the density functional theory calculation using the interface…
It is shown that the Hartree-plus-exchange-correlation density functional potential for an integer N-electron system differs by a constant form the corresponding potential for an (N-1)-electron system if the densities are determined from…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…
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…
Because of their unique and rich physical properties, transition metal dichalcogenides (TMDs) materials have attracted much interest. Many studies suggest that introducing the degree of freedom of anisotropy, which may be brought about by…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
We extend the conventional transfer matrix method to include anisotropic features for electron transmission in two-dimensional materials, such as breaking reflection law in pseudo-spin phases and wave vectors. This method allows to study…
Using the gauge-gravity duality, we construct the anisotropic D3/D7 approach as a three-dimensional QCD-like theory, then investigate systematically the hadronic mass spectra, the dragging terms and the lowest hadronic interactions in the…
We obtain an exact solution of the time-dependent Schroedinger equation for a two-electron system confined to a plane by an isotropic parabolic potential whose curvature is periodically modulated in time. From this solution we compute the…
Within the framework of the density functional theory, we calculate the electronic structure of $\alpha$-(BEDT-TTF)$_2$I$_3$ at 8K and room temperature at ambient pressure and with uniaxial strain along the $a$- and $b$-axes. We confirm the…
The transformation theory of optics and acoustics is developed for the equations of linear anisotropic elasticity. The transformed equations correspond to non-unique material properties that can be varied for a given transformation by…
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…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
The electronic structure of noble-gas solids is calculated within density functional theory's exact-exchange method (EXX) and compared with the results from the local-density approximation (LDA). It is shown that the EXX method does not…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
We study two-dimensional (2D) droplets of noninteracting electrons in a strong magnetic field, placed in a confining potential with arbitrary shape. Using semiclassical methods adapted to the lowest Landau level, we obtain near-Gaussian…