Related papers: Self-consistent local GW method: Application to 3d…
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…
A method of the self-consistent calculation of the thermodynamical and correlation functions is presented. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…
We present here a Finite Element Method devoted to the simulation of 3D periodic structures of arbitrary geometry. The numerical method based on ARPACK and PARDISO libraries, is discussed with the aim of extracting the eigenmodes of…
The electronic band structures of BeSiN$_2$ and BeGeN$_2$ compounds are calculated using the quasiparticle self-consistent $GW$ method. The lattice parameters are calculated for the wurtzite based crystal structure commonly found in other…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
A novel low complexity method to perform self-consistent electronic-structure calculations using the Kohn-Sham formalism of density functional theory is presented. Localization constraints are neither imposed nor required thereby allowing…
Automated experiments in 4D Scanning Transmission Electron Microscopy are implemented for rapid discovery of local structures, symmetry-breaking distortions, and internal electric and magnetic fields in complex materials. Deep kernel…
We propose a simple additive approach to simulate X-ray photoelectron spectra (XPS) of macromolecules based on the $GW$ method. Single-shot $GW$ ($G_0W_0$) is a promising technique to compute accurate core-electron binding energies (BEs).…
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…
The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental…
A framework for performing dynamic mesh adaptation with the discontinuous Galerkin method (DGM) is presented. Adaptations include modifications of the local mesh step size (h-adaptation) and the local degree of the approximating polynomials…
LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the…
We present an accurate ab initio method of calculating transition energies and isotope shifts in the 3d-transition metals. It extends previous work that combines the configuration-interaction calculation with many-body perturbation theory…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We report a study on the static and dynamic properties of several liquid 5$d$ transition metals at thermodynamic conditions near their respective melting points. This is performed by resorting to ab initio molecular dynamics simulations in…
The self-consistent GW{\Gamma} method satisfies the Ward-Takahashi identity (i.e., the gauge invariance or the local charge continuity) for arbitrary energy ($\omega$) and momentum ($\bf q$) transfers. Its self-consistent first-principles…
The properties of metallic systems with important and structured excitations at low energies, such as Cu, are challenging to describe with simple models like the plasmon pole approximation (PPA), and more accurate and sometimes prohibitive…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…