Related papers: Scalable GW software for quasiparticle properties …
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged…
We present a fully ab initio approach based on many-body perturbation theory in the GW approximation, to compute the quasiparticle levels of large interface systems without significant covalent interactions between the different components…
Quasiparticle self-consistent many-body perturbation theory (MBPT) methods that update both eigenvalues and eigenvectors can calculate the excited-state properties of molecular systems without depending on the choice of starting points.…
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…
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…
Quantum computers promise to transform our notions of computation by offering a completely new paradigm. To achieve scalable quantum computation, optimizing compilers and a corresponding software design flow will be essential. We present a…
We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…
Computing the $GW$ quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating $GW$ corrections and spin-orbit coupling as separate perturbations…
For the recent GW100 test set of molecular ionization energies, we present a comprehensive assessment of different GW methodologies: fully self-consistent GW (scGW), quasiparticle self-consistent GW (qsGW), partially self-consistent GW0…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Multichannel Analysis of Surface Waves (MASW) is a technique frequently used in geotechnical engineering and engineering geophysics to infer layered models of seismic shear wave velocities in the top tens to hundreds of meters of the…
The many-body $GW$ formalism, for the calculation of ionization potentials or electronic affinities, relies on the frequency-dependent dielectric function built from the electronic degrees of freedom. Considering the case of water as a…
Structure and thermodynamics of crystalline membranes are characterized by the long wavelength behavior of the normal-normal correlation function G(q). We calculate G(q) by Monte Carlo and Molecular Dynamics simulations for a quasi-harmonic…
Using the simple (symmetric) Hubbard dimer, we analyze some important features of the $GW$ approximation. We show that the problem of the existence of multiple quasiparticle solutions in the (perturbative) one-shot $GW$ method and its…
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…
We present low-scaling algorithms for $GW$ and constrained random phase approximation based on a symmetry-adapted interpolative separable density fitting (ISDF) procedure that incorporates the space-group symmetries of crystalline systems.…
The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an…
Quantum computing enables parallelism through superposition and entanglement and offers advantages over classical computing architectures. However, due to the limitations of current quantum hardware in the noisy intermediate-scale quantum…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
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…