Related papers: Fully self-consistent $GW$ and quasi-particle self…
Efficient computer implementations of the GW approximation must approximate a numerically challenging frequency integral; the integral can be performed analytically, but doing so leads to an expensive implementation whose computational cost…
The Gromov-Wasserstein (GW) distance quantifies discrepancy between metric measure spaces and provides a natural framework for aligning heterogeneous datasets. Alas, as exact computation of GW alignment is NP hard, entropic regularization…
In a recent work, van Setten and coworkers have presented a carefully converged $G_0W_0$ study of 100 closed shell molecules [J. Chem. Theory Comput. 11, 5665 (2015)]. For two different codes they found excellent agreement to within few 10…
The angle-resolved photoemission spectroscopy, ARPES, is able to measure both the spectra and spectral weights of the quasiparticles in solids. Although it is common to interpret the band structure obtained within the…
We evaluate the performances of ab initio GW calculations for the ionization energies and HOMO-LUMO gaps of thirteen gas phase molecules of interest for organic electronic and photovoltaic applications, including the C60 fullerene,…
We implemented combination of DMFT and $GW$ in its fully self-consistent way, one shot $GW$ approximation, and quasiparticle self-consistent scheme, and studied how well these combined methods perform on H$_2$ molecule as compared to more…
Inspired by Grimme's simplified Tamm-Dancoff density functional theory approach [S. Grimme, J. Chem. Phys. \textbf{138}, 244104 (2013)], we describe a simplified approach to excited state calculations within the GW approximation to the…
A new cumulant-based $GW$ approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. Qualitative aspects of this…
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…
Electronic excitations and optical spectra of $CdF_{2}$ are calculated up to ultraviolet employing state-of-the-art techniques based on density functional theory and many-body perturbation theory. The GW scheme proposed by Hedin has been…
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…
Machine learning applications in the chemical sciences, especially when based on neural networks, critically depend on the availability of large quantities of high quality data. As they provide excellent accuracy for both charged and…
Novel results for the self-consistent single-particle spectral function and self-energy are presented for non-degenerate one-component Coulomb systems at various densities and temperatures. The GW^0-method for the dynamical self-energy is…
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-reference picture fails. To overcome this…
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdependent) parameters, and therefore its application in…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
We apply the quasi-particle self-consistent GW (QSGW) approximation to some of the iron pnictide and chalcogenide superconductors. We compute Fermi surfaces and density of states, and find excellent agreement with experiment, substantially…
The band gaps of a few selected semiconductors/insulators are obtained from the self-consistent solution of the Hedin's equations. Two different schemes to include the vertex corrections are studied: (i) the vertex function 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…
Electron correlation in finite and extended systems is often described in an effective single-particle framework within the $GW$ approximation. Here, we use the statically screened second-order exchange contribution to the self-energy…