Related papers: Combined Semilocal Exchange Potential with Dynamic…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and screening thereof in solids. The dynamical character of the…
We study the electron-energy loss spectra of strongly correlated electronic systems doped away from half-filling using dynamical mean-field theory ($d=\infty$). The formalism can be used to study the loss spectra in the optical (${\bf…
We present the results of numerical studies for selected materials with strongly correlated electrons using a combination of the local-density approximation and dynamical mean-field theory (DMFT). For the solution of the DMFT equations a…
The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional theory. One of the promising attempts in this direction is the…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
Using the Kohn-Sham (KS) inversion method of Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert densities from variational and diffusion quantum Monte Carlo (QMC) calculations to obtain benchmark QMC-KS potentials for a…
When spatial correlations are short-range, the physics of strongly correlated systems is controlled by local quantum fluctuations. In those regimes, Dynamical Mean-Field Theory can be viewed as a `compass' which provides guidance on the…
It has been known for some time that the exchange-correlation potential in time-dependent density functional theory is an intrinsically nonlocal functional of the density as soon as one goes beyond the adiabatic approximation. In this paper…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
The dynamical-mean-field method is applied to investigate the transport properties of heterostructures consisting of a strongly-correlated electron system connected to metallic leads. The spectral function inside the correlated region is…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
We introduce a new class of exchange-correlation potentials for a static and time-dependent Density Functional Theory of strongly correlated systems in 3D. The potentials are obtained via Dynamical Mean Field Theory and, for strong enough…
The performance of density functional theory depends largely on the approximation applied for the exchange functional. We propose here a novel screened exchange potential for semiconductors, with parameters based on the physical properties…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…