Related papers: Local modified Becke-Johnson exchange-correlation …
Polymer nanocomposite dielectrics are promising materials for electrical insulation in high voltage applications. However, the physics behind their performance is not yet fully understood. We use density functional theory to investigate…
Several semilocal exchange potentials usually employed in the framework of density-functional theory (DFT) are tested and compared with their exact counterpart, the exchange Optimized Effective Potential (OEP), as applied to the…
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using graphyne because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…
A multiband hybrid metasurface supporting multiple gap-surface plasmon (GSP) and localized surface plasmon (LSP) modes is presented. The structure adopts a metal-dielectric-metal configuration consisting of an aluminum bottom layer, a…
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
We study the role of non-locality of exchange in a neutral zigzag graphene nanoribbon within the $\pi$-orbital unrestricted Hartree-Fock approximation. Within this theory we find that the magnetic features are further stabilized for both…
A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of…
We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of beyond graphene compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly…
Exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional, but also serves as a local ingredient in nonlocal range-separation density…
We present a method of finding approximate analytical solutions for the spectra and eigenvectors of collective modes in a two-dimensional system of interacting bosons subjected to a linear external potential or the potential of a special…
In multiband superconductivity, the case where the single electron hopping between different Fermi surface spots of different symmetry is forbidden by selection rules is recently attracting a large interest. The focus is addressed to…
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a dependence on the density gradient and Laplacian. In principle, that…
Optimized topology of bi-material acoustic metamaterial lattice plates is studied for maximized locally resonant bandgap of flexural guided waves. Optimized layout of the two relatively stiff and compliant material phases in the design…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
GeTe is a prototypical phase change material of high interest for applications in optical and electronic non-volatile memories. We present an interatomic potential for the bulk phases of GeTe, which is created using a neural network (NN)…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…