Related papers: Simple eigenvalue-self-consistent $\bar{\Delta}GW_…
The increasing sensitivity of current and upcoming gravitational-wave (GW) detectors poses stringent requirements on the accuracy of the GW models used for data analysis. If these requirements are not met, systematic errors could dominate…
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 consider the problem of approximating the set of eigenvalues of the covariance matrix of a multivariate distribution (equivalently, the problem of approximating the "population spectrum"), given access to samples drawn from the…
The self-consistent Gaussian approximation (SCGA) for classical spin systems described by a completely anisotropic D-component vector model is proposed, which takes into account fluctuations of the molecular field and thus is a next step…
The many-body perturbation theory within the $GW$ approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-scale systems is, however, impeded by its high computational…
We show that the position and width of the plasmon resonance in Silver are correctly predicted by ab--initio calculations including self--energy effects within the GW approximation. Unlike in simple metals and semiconductors, quasiparticle…
In this paper, a generalized finite element method (GFEM) with optimal local approximation spaces for solving high-frequency heterogeneous Helmholtz problems is systematically studied. The local spaces are built from selected eigenvectors…
Employing the $G_0W_0$ approximation of Hedin's $GW$ approach one can obtain quasi-particle energies of extended systems and molecules with good accuracy. However, for many materials, semi-local exchange-correlation functionals are…
The $GW$ method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly incorporating the electron self-energy effect beyond mean-field…
We present a plane wave implementation of the G0W0 approximation within the projector augmented wave method code GPAW. The computed band gaps of ten bulk semiconductors and insulators deviate on average by 0.2 eV (~ 5 %) from the…
We theoretically study the subband structure of single Si $\delta$-doped GaAs inserted in a quantum well and subject to an electric field applied along the growth direction. We use an efficient self-consistent procedure to solve…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
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…
The calculation of self-energy corrections to the electron bands of a metal requires the evaluation of the intraband contribution to the polarizability in the small-q limit. When neglected, as in standard GW codes for semiconductors and…
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged…
We introduce the $\Sigma^{\text{BSE}}@L^{\text{BSE}}$ self-energy in the quasi-particle self-consistent $GW$ (qs$GW$) framework (qs$\Sigma^{\text{BSE}}@L^{\text{BSE}}$). Here, $L$ is the two-particle response function which we calculate by…
Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling $GW$ implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in…
A general condition for the self-consistency of a semiclassical approximation to a given system is suggested. It is based on the eigenvalue distribution of the relevant Hessian evaluated at the streamline configurations (configurations that…
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…