Related papers: All-electron self-consistent GW approximation: App…

We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…

These brief comments on the article in Phys. Rev. B 93, 155116 (2016), address an inadvertent misrepresentation of the capabilities of density functional theory (DFT) and of its local density approximation (LDA) in describing electronic and…

A reliable semi-empirical Hamiltonian for materials simulations must allow electron screening and charge redistribution effects. Using the framework of linear combination of atomic orbitals (LCAO), a self-consistent and…

The electron-doped Pr(2-x)Ce(x)CuO(4) (PCCO) compound in the pseudogap regime (x~0.15) was investigated using angle-resolved photoemission spectroscopy (ARPES) and the generalized dynamical mean-field theory (DMFT) with the k-dependent…

We report evidence that the experimentally observed small deformation of antiferromagnetic NiO modifies the symmetry of the crystal in such a way that the antiferromagnetic state becomes an eigenstate of the electronic Hamiltonian. This…

This article reports the study of SnO by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical of SnO under high…

The valence band electronic structure of Pr$_{0.5}$Sr$_{0.5}$MnO$_3$ has been investigated across its paramagnetic metallic (PMM) - ferromagnetic metallic (FMM) - antiferromagnetic insulator (AFMI) transition. Using surface sensitive high…

We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…

Electron paramagnetic resonance was used to investigate Mn impurity in Bi$_2$Se$_3$ topological insulator grown by the vertical Bridgman method. Mn in high-spin S = 5/2, Mn$^2$$^+$ configuration, was detected regardless of the conductivity…

Efficient computer implementations of the GW approximation must approximate a numerically challenging frequency integral; the integral can be performed analytically, but doing so leads to an expensive implementation whose computational cost…

Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…

We present a new method of ab-initio electronic-structure calculation including the spin-fluctuation (SF) self-consistently. We start from the Luttinger-Ward functional given as the sum of the LDA functional plus the temperature-dependent…

Using ab initio dynamical mean-field theory we explore the electronic and magnetic states of layered Li$_x$MnO$_2$ as a function of $x$, the state of charge. Constructing real-space Wannier projections of Kohn-Sham orbitals based on the…

We study the microscopic model of electrons in the partially-filled lowest Landau level interacting via the Coulomb potential by the diagrammatic theory within the GW approximation. In a wide range of filling fractions and temperatures, we…

While in strongly correlated materials one often focuses on local electronic correlations, the influence of non-local exchange and correlation effects beyond band-theory can be pertinent in systems with more extended orbitals. Thus in many…

We present a detailed study of local and non-local correlations in the electronic structure of elemental transition metals carried out by means of the Quasiparticle Self-consistent GW (QSGW ) and Dynamical Mean Field Theory (DMFT). Recent…

For the recent GW100 test set of molecular ionization energies, we present a comprehensive assessment of different GW methodologies: fully self-consistent GW (scGW), quasiparticle self-consistent GW (qsGW), partially self-consistent GW0…

The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging…

A novel picture of the quasiparticle (QP) gap in prototype semiconductors Si and Ge emerges from an analysis based on all-electron, self-consistent, GW calculations. The deep-core electrons are shown to play a key role via the exchange…

We adopt a broken-symmetry strategy for evaluating effective magnetic constants $J$ within the fully self-consistent GW method. To understand the degree of spin contamination present in broken-symmetry periodic solutions, we propose several…