Related papers: Quasiparticle self-consistent GW method based on t…

Fully self-consistent GW (sc-GW) methods are now available to evaluate quasiparticle and spectral properties of various molecular and bulk systems. However, such techniques based on the full matrix of G and W are computationally demanding.…

Using the recently developed version of the GW method employing the one-site approximation and self-consistent quasiparticle basis set we calculated the electronic structure of 3d and 4d transition metals at experimental atomic volumes. The…

The GW method is a many-body electronic structure technique capable of generating accurate quasiparticle properties for realistic systems spanning physics, chemistry, and materials science. Despite its power, GW is not routinely applied to…

We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…

Accurate and efficient predictions of the quasiparticle properties of complex materials remain a major challenge due to the convergence issue and the unfavorable scaling of the computational cost with respect to the system size.…

To obtain accurate independent-particle descriptions for ferromagnetic two-dimensional van der Waals materials, we apply the quasiparticle self-consistent $GW$ (QSGW) method to VI$_3$, CrI$_3$, CrGeTe$_3$, and Fe$_3$GeTe$_2$. QSGW provides…

We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…

Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists, starting from non-self-consistent G0W0, through partial…

We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…

We present quasiparticle self-consistent GW (QSGW) calculations of semimetallic bulk Bi. We go beyond the conventional QSGW method by including the spin-orbit coupling throughout the self-consistency cycle. This approach improves the…

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 and benchmark a self-energy approach for quasiparticle energy calculations that goes beyond Hedin's $GW$ approximation by adding the full second-order self-energy (FSOS-$W$) contribution. The FSOS-$W$ diagram involves two…

This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach -- i.e. based on the solution of the Dyson equation -- in an all-electron numeric atom-centered orbital (NAO) basis set. We cast Hedin's…

The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient GW approach that calculates central…

Quasi-phase-matching (QPM) is a widely adopted technique for mitigating stringent momentum conservation in nonlinear optical processes such as second-harmonic generation (SHG). It effectively compensates for the phase velocity mismatch…

Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach,…

A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the…

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…

An efficient implementation of the self-consistent GW method in the FlapwMBPT code (https://www.bnl.gov/cmpmsd/flapwmbpt/) is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the…

The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory…