Related papers: Density Functionals that Recognize Covalent, Metal…
We generalize the dynamical-mean field (DMFT) approximation by including into the DMFT equations some length scale via a momentum dependent ``external'' self-energy S(k). This external self-energy describes non-local dynamical correlations…
The time-dependent superfluid local density approximation (TDSLDA) is an extension of the Hohenberg-Kohn density functional theory (DFT) to time-dependent phenomena in superfluid fermionic systems. Unlike linear response theory, which is…
The LDA-1/2 method is employed in density functional theory calculations for the electronic structure of III-V dilute bismide systems. For the representative example of Ga(SbBi) with Bi concentrations below $10 \%$, it is shown that this…
In the derivation of low-energy effective models for solids targeting the bands near the Fermi level, the constrained random phase approximation (cRPA) has become an appreciated tool to compute the effective interactions. The Wick-ordered…
In order to construct a general density-functional theory for nonuniform fluid mixtures, we propose an extension to multicomponent systems of the weighted-density approximation (WDA) of Curtin and Ashcroft [Phys. Rev. A 32, 2909 (1985)].…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
Despite the great success of density functional theory in describing materials, there are still a few examples where current exchange-correlation functionals fail. We add another example to this list that drives further development of…
For more than three decades, nearly free electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory (DFT) than indicated by…
We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…
The Kohn-Sham gaps of density functional theory (DFT) obtained in terms of local density approximation (LDA) or generalized gradient approximation (GGA) cannot be directly linked to the fundamental gaps of semiconductors, but in engineering…
Although recent advances in deep learning accelerated an improvement in a weakly supervised object localization (WSOL) task, there are still challenges to identify the entire body of an object, rather than only discriminative parts. In this…
We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…
In this article, we show some density properties of smooth and compactly supported functions in fractional Musielak-Sobolev spaces essentially extending the results of Fiscella, Servadei, and Valdinoci obtained in the fractional Sobolev…
The ground state of an homogeneous electron gas is a paradigmatic state that has been used to model and predict the electronic structure of matter at equilibrium for nearly a century. For half a century, it has been successfully used to…
It was previously shown by Davis and Drusvyatskiy that every Clarke critical point of a generic, semialgebraic (and more generally definable in an o-minimal structure), weakly convex function is lying on an active manifold and is either a…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
Prediction of poly(lactic co glycolic acid) (PLGA) micro- and nanoparticles' dissolution rates plays a significant role in pharmaceutical and medical industries. The prediction of PLGA dissolution rate is crucial for drug manufacturing.…
Kinetic energy (KE) approximations are key elements in orbital-free density functional theory. To date, the use of non-local functionals, possibly employing system dependent parameters, has been considered mandatory in order to obtain…
By combining the Self-Interaction Correction (SIC) with pseudopotential perturbation theory, the role of self-interaction errors inherent to the Local Density Approximation (LDA) to Density Functional Theory is estimated in the…
We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…