Related papers: Towards Fully Converged GW Calculations for Large …
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…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…
A novel approach for GW-based calculations of quasiparticle properties for finite systems is presented, in which the screened interaction is obtained directly from a linear response calculation of the density-density correlation function.…
Charged excitations of the oligoacene family of molecules, relevant for astrophysics and technological applications, are widely studied and therefore provide an excellent system for benchmarking theoretical methods. In this work, we…
Molecule-metal interfaces have a broad range of applications in nanoscale materials science. Accurate characterization of their electronic structures from first-principles is key in understanding material and device properties. The GW…
Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps…
The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging…
We propose an approach for the ab initio calculation of materials with strong electronic correlations which is based on all local (fully irreducible) vertex corrections beyond the bare Coulomb interaction. It includes the so-called GW and…
We show that quasiparticle (QP) energies as calculated in the $GW$ approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap integrals between occupied orbitals and high energy, plane wave…
Since the earliest implementations of the various GW approximations and cumulant expansion in the calculations of quasiparticle propagators and spectra, several attempts have been made to combine the advantageous properties and results of…
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…
Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published a theoretical band gap for wurtzite ZnO, calculated with the non-selfconsistent GW approximation, that agreed surprisingly well with experiment while deviating strongly…
Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the…
We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
The GW method is a many-body approach capable of providing quasiparticle bands for realistic systems spanning physics, chemistry, and materials science. Despite its power, GW is not routinely applied to large complex materials due to its…
The rigorous coupled-wave analysis (RCWA) is one of the most successful and widely used methods for modeling periodic optical structures. It yields fast convergence of the electromagnetic far-field and has been adapted to model various…
Recently it was shown that the calculation of quasiparticle energies using the $G_0W_0$ approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb…
A modified $GW$ approximation to many - body systems is developed. The approximation has the same computational complexity as the traditional $GW$ approach, but uses a different truncation scheme. This scheme neglects high order connected…
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…