相关论文: $GW$ density matrix to estimate self-consistent $G…

We perform $GW$ calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials and on particle number conservation. We further…

We solve the Dyson equation for atoms and diatomic molecules within the GW approximation, in order to elucidate the effects of self-consistency on the total energies and ionization potentials. We find GW to produce accurate energy…

An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…

We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…

The fully self-consistent $GW$ (sc$GW$) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we…

We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the…

The good performance of the GW approximation for band-structure calculations in solids was long taken as a sign that the sum of self-energy diagrams is converged and that all omitted terms are small. However, with modern computational…

GW calculations with fully self-consistent G and W -- based on the iterative solution of the Dyson equation -- provide an approach for consistently describing ground and excited states on the same quantum mechanical level. We show that for…

The GW approximation is widely used for reliable and accurate modeling of single-particle excitations. It also serves as a starting point for many theoretical methods, such as its use in the Bethe-Salpeter equation (BSE) and dynamical…

We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials,…

We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…

We present a method to calculate the electronic charge density of periodic solids in the GW approximation, using the space-time method. We investigate for the examples of silicon and germanium to what extent the GW approximation is…

Calculations of ground-state and excited-state properties of materials have been one of the major goals of condensed matter physics. Ground-state properties of solids have been extensively investigated for several decades within the…

We test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0{\Gamma}). These approaches are tested on benchmark data sets covering full valence spectra (first ionization potentials…

Two self-consistent schemes involving Hedin's $GW$ approximation are studied for a set of sixteen different atoms and small molecules. We compare results from the fully self-consistent $GW$ approximation (SC$GW$) and the quasi-particle…

We derive a general form of eigenvalue self-consistency for $GW_{0}$ in the time domain and use it to obtain a simplified postprocessing eigenvalue self-consistency, which we label $\bar{\Delta}GW_{0}$. The method costs the same as a…

In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…

For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…

We use an all-electron implementation of the GW approximation to analyze several possible sources of error in the theory and its implementation. Among these are convergence in the polarization and Green's functions, the dependence of QP…

GW approximation is one of the most popular parameter-free many-body methods that goes beyond the limitations of the standard density functional theory (DFT) to determine the excitation spectra for moderately correlated materials and in…