Related papers: Kohn-Sham potential with discontinuity for band ga…

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…

Computing the $GW$ quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating $GW$ corrections and spin-orbit coupling as separate perturbations…

Exact-exchange self-consistent calculations of the Kohn-Sham potential, surface energy, and work function of jellium slabs are reported in the framework of the Optimized Effective Potential (OEP) scheme of Density Functional Theory. In the…

A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…

It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…

Density Functional Theory's Kohn-Sham (KS) potential emerges as the minimizing effective potential in an unconstrained variational scheme that does not involve fixing the unknown single-electron density. The physical content behind the…

Four dimensional geometric shell shaping (4D-GSS) is introduced as an approach for closing the nonlinearity-caused shaping gap. This format is designed at the spectral efficiency of 8 b/4D-sym and is compared against…

Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…

Future quantum information networks operated on telecom channels require qubit transfer between different wavelengths while preserving quantum coherence and entanglement. Qubit transfer is a nonlinear optical process, but currently the…

Gapless quasiparticles can exist in the Bogoliubov-de Gennes (BdG) Hamiltonians in the mean field description of superconductors (SCs), fermionic superfluids (SFs) and quantum spin liquids (QSLs). The mechanism of gapless quasiparticles in…

The modified Becke-Johnson exchange potential combined with local-density approximation correlation (mBJLDA) has recently attracted interest because it provides highly improved band gaps at a very low computational cost. In this work we…

The optical dielectric function of ZnGeN$_2$ is calculated from the interband transitions using the energy bands calculated in the quasiparticle self-consistent (QS)$G\hat W$ method using two different levels of approximation: the…

We present an extension of the quasiparticle self-consistent $GW$ approximation (QS$GW$) [Phys. Rev. B, 76 165106 (2007)] to include vertex corrections in the screened Coulomb interaction $W$. This is achieved by solving the Bethe-Salpeter…

The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an…

The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient GW approach that calculates central…

We have measured the temperature (0.1 <= T <= 15 K) and magnetic field (0 <= B <= 12 T) dependences of longitudinal and Hall resistivities for the p-Ge_0.93Si_0.07/Ge multilayers with different Ge layer widths 10 <= d_w <= 38 nm and hole…

The bandgap constitutes a challenging problem in density functional theory (DFT) methodologies. It is known that the energy gap values calculated by common DFT approaches are underestimated. The bandgap was also found to be related to the…

Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…

Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…

For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TB09) functional. The band widths and gaps are compared with those…