Related papers: Enhancing the efficiency of density functionals wi…
Density Functional Theory has long struggled to obtain the exact exchange-correlational (XC) functional. Numerous approximations have been designed with the hope of achieving chemical accuracy. However, designing a functional involves…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…
The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…
Density functional theory calculations for the electronic structures of the 4H-SiC(0001)/SiO$_2$ interface with atomic-scale steps are carried out to investigate the effect of NO annealing. The characteristic behavior of the conduction band…
In recent years, the theoretical description of electrical noise and fluctuation-induced effects in electrolytes has gained a renewed interest, enabled by stochastic field theories like stochastic density functional theory (SDFT). Such…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…
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…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…
In electron density functional theory formal properties of density functionals play an important role in constructing and testing approximate functionals. In this paper it is shown that a set of density functionals satisfy an equation that…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…
Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…