Related papers: Cubic scaling $GW$: towards fast quasiparticle cal…
Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still…
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 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…
The quasiparticle self-consistent QS$GW$ approach incorporates the corrections of the quasiparticle energies from their Kohn-Sham density functional theory (DFT) eigenvalues by means of an energy independent and Hermitian self-energy matrix…
We present a detailed account of the GW space-time method. The method increases the size of systems whose electronic structure can be studied with a computational implementation of Hedin's GW approximation. At the heart of the method is a…
The GW method, which can describe accurately electronic excitations, is one of the most widely used ab initio electronic structure technique and allows the physics of both molecular and condensed phase materials to be studied. However, the…
We have developed a multi-GPU version of the quasiparticle self-consistent $GW$ (QSGW), a cutting-edge method for describing electronic excitations in a first-principles approach. While the QSGW calculation algorithm is inherently…
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,…
We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…
First principles calculations based on many-electron perturbation theory methods, such as the \textit{ab initio} GW and GW plus Bethe-Salpeter equation (GW-BSE) approach, are reliable ways to predict quasiparticle and optical properties of…
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…
Using quasiparticle self-consistent $GW$ calculations, we re-examined the electronic structure of Sr$_2$RuO$_4$ and SrRuO$_3$. Our calculations show that the correlation effects beyond the conventional LDA (local density approximation) and…
Upcoming gravitational wave (GW) detectors might detect a stochastic background of GWs potentially arising from many possible sources, including bubble collisions from a strongly first-order electroweak phase transition. We investigate…
We introduce a method that allows for the calculation of quasi-particle spectra in the GW approximation, yet avoiding any explicit reference to empty one-electron states. This is achieved by expressing the irreducible polarizability…
We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…
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…
We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our…
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.…
We present a tight-binding based GW approach for the calculation of quasiparticle energy levels in confined systems such as molecules. Key quantities in the GW formalism like the microscopic dielectric function or the screened Coulomb…
The GW Approximation is an ab initio approach to calculating electronic structure which avoids using the Local Density (LDA) Approximation, the Generalized Gradient (GGA) Approximation, or similar density functionals. It goes beyond the…