Related papers: Exact-exchange density-functional calculations for…
The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculations using exact-exchange Kohn-Sham density functional…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc)…
In this work we have calculated excitation energies and photoionization cross sections of Be and Ne in the exact-exchange (EXX) approximation of time-dependent density functional theory (TDDFT). The main focus has been on the frequency…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…
Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…
Electronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange and the local density approximation…
Electronic structure calculations based on Density Functional Theory have successfully predicted numerous ground state properties of a variety of molecules and materials. However, exchange and correlation functionals currently used in the…
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 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 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…
Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When…
Popular approximations to the exchange-correlation (xc) energy of density functional theory do not yield the spatial `step' structures in the exact xc potential which are necessary to describe dissociation and electron excitation with the…
Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
The exact-exchange relativistic density functional theory (Ex-RDFT) of atomic nuclei has been solved in three-dimensional lattice space for the first time. The exchange energy is treated within the framework of the orbital-dependent…
We developed a method for calculating solid-state ground-state properties and fundamental band-gaps using a generalized Kohn-Sham approach combining a local density approximation (LDA) functional with a long-range explicit exchange orbital…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
In density functional theory the exchange-correlation (XC) energy functional can be defined exactly through the coupling-constant ($\lambda$) averaged XC hole $\bar{n}_\text{xc}(\mathbf{r},\mathbf{r}')$, representing the probability…