Related papers: Hybrid functionals for solids with an optimized Ha…
An efficient hybrid numerical method for multiple scattering calculations is proposed. We use the well established doubling--adding method to find the reflection function of the lowermost homogeneous slab comprising the atmosphere of our…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
We investigate the long-standing problem of the hole localization at the Al impurity in quartz SiO$_2$, using a relatively recent DFT hybrid-functional method in which the exchange fraction is obtained \emph{ab initio}, based on an analogy…
We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms…
A translationally invariant formulation of the Hartree-Fock (HF) $\Gamma$-point approximation is presented. This formulation is achieved through introduction of the Minimum Image Convention (MIC) at the level of primitive two-electron…
We study the lattice dynamics of antiferromagnetic transition-metal oxides by using self-consistent Hubbard functionals. We calculate the ground states of the oxides with the on-site and intersite Hubbard interactions determined…
The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
We have developed a couple of optimal damping algorithms (ODAs) for unrestricted Hartree-Fock (UHF) calculations of open-shell molecular systems. A series of equations were derived for both concurrent and alternate constructions of alpha-…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We propose a modified procedure for extracting the numerical value for the strong coupling constant $\alpha_s$ from the $\tau$ lepton hadronic decay rate into non-strange particles in the vector channel. We employ the concept of the…
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…
We propose a scheme to extract the many-body spectral function of an interacting many-electron system from an equilibrium density functional theory (DFT) calculation. To this end we devise an ideal STM-like setup and employ the recently…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of electronic isotope shift factors for a set of transitions between low-lying states in neutral aluminium. These electronic quantities…
The isostructural {\alpha}-{\gamma} phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact- exchange plus correlation in…
In this paper we present an approach aimed at calculating the optical dielectric constant of crystalline insulators both at the Hartree-Fock, and correlated levels. Our scheme employs a real-space methodology, employing Wannier functions as…
Numerous few-electron atomic systems are considered which can be used effectively for observing a potential variation of the fine-structure constant $\alpha$ and the electron-proton mass ratio $m_e/m_p$. We examine optical magnetic dipole…
The Random Phase Approximation (RPA) for total energies has previously been shown to provide a qualitatively correct description of static correlation in molecular systems, where density functional theory (DFT) with local functionals are…
During the last decade, ab initio methods to calculate electronic structure of materials based on hybrid functionals are increasingly becoming widely popular. In this Letter, we show that, in the case of small gap transition metal oxides,…