Related papers: Self-consistent GW method: O(N) algorithm for pola…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…
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…
We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in…
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…
We analyze a data set comprising 370 GW band structures composed of 61716 quasiparticle (QP) energies of two-dimensional (2D) materials spanning 14 crystal structures and 52 elements. The data results from PAW plane wave based one-shot…
As the Cosmic Microwave Background (CMB) radiation is observed to higher and higher angular resolution the size of the resulting datasets becomes a serious constraint on their analysis. In particular current algorithms to determine the…
The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently-introduced approach…
We report the investigation of a single quantum dot charge storage device. The device allows selective optical charging of a single dot with electrons, storage of these charges over timescales much longer than microseconds and reliable…
We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…
The many-body $GW$ formalism, for the calculation of ionization potentials or electronic affinities, relies on the frequency-dependent dielectric function built from the electronic degrees of freedom. Considering the case of water as a…
The $GW$-Bethe-Salpeter Equation (BSE) method is promising for calculating the low-lying excited states of molecular systems. So far, it has only been applied to rather small molecules, and in the commonly implemented diagonal…
We present a method for calculating large numbers of power spectra C_l and P(k) that accelerates CMBfast by a factor around 10^3 without appreciable loss of accuracy, then apply it to constrain 11 cosmological parameters from current Cosmic…
A new model independent method is presented for the analysis of pulsar timing data and the estimation of the spectral properties of an isotropic gravitational wave background (GWB). We show that by rephrasing the likelihood we are able to…
An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in…
The recent development of efficient chirality sorting techniques has opened the way to the use of single-walled carbon nanotubes (SWCNTs) in a plethora of nanoelectronic, photovoltaic, and optoelectronic applications. However, to understand…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…
Gravitational wave (GW) astronomy has opened a new window on the Universe, allowing to obtain constraints on dark energy and gravity independent from other electromagnetic waves observations, such as large scale structure (LSS). For the…
Development of artificial materials exhibiting unusual optical properties is one of the major strands of current photonics research. Of particular interest are soft-matter systems reconfigurable by external stimuli that play an important…