Related papers: Quasiparticle band structure based on a generalize…

Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…

We demonstrate that coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energies, which many theoretical techniques struggle to…

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…

We combine the renormalized singles (RS) Green's function with the T-Matrix approximation for the single-particle Green's function to compute quasiparticle energies for valence and core states of molecular systems. The $G_{\text{RS}}T_0$…

We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…

During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA…

Many-body perturbation theory methods, such as the $G_0W_0$ approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-dimensional…

Band structure properties of $^{182}$Os are investigated through a particle number and angular momentum constrained generator coordinate(GCM) calculation based on self-consistent three-dimensional cranking solutions. From the analysis of…

Using seven semiconductors/insulators with band gaps covering the range from 1 eV to 10 eV we systematically explore the performance of two different variants of self-consistency associated with famous Hedin's system of equations: the full…

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…

Based on the work of Gritsenko et al. (GLLB) [Phys. Rev. A 51, 1944 (1995)], the method of Kuisma et al. [Phys. Rev. B 82, 115106 (2010)] to calculate the band gap in solids was shown to be much more accurate than the common local density…

Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) within the local density approximation (LDA) fail to predict…

Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…

Exact exchange (EXX) Kohn-Sham calculations within an all-electron full-potential method are performed on a range of semiconductors and insulators (Ge, GaAs, CdS, Si, ZnS, C, BN, Ne, Ar, Kr and Xe). We find that the band-gaps are not as…

We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids…

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…

We report unphysical irregularities and discontinuities in some key experimentally-measurable quantities computed within the GW approximation of many-body perturbation theory applied to molecular systems. In particular, we show that the…

Quantum wells (QWs) based on mercury telluride (HgTe) thin films provide a large scale of unusual physical properties starting from an insulator via a two-dimensional Dirac semimetal to a three-dimensional topological insulator. These…

We present a microscopic theory of ground-state spectral function of bilayer quantum Hall systems that includes interactions between Hartree-Fock quasiparticles and quantum fluctuations of the order parameter field. The collective modes in…

Graphene quantum dots (GQDs) are nanoscale structures of graphene with quantum properties and edge effects that give photoluminescence properties. The effect of quantum confinement and differences in the nature of GQD structure makes its…