Related papers: Benchmarking the plasmon-pole and multipole approx…
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…
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 develop new methods for approximating conformal blocks as positive functions times polynomials, with applications to the numerical bootstrap. We argue that to obtain accurate bootstrap bounds, conformal block approximations should…
We present a comparison of various approximations to self-consistency in the GW method, including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and the fully self-consistent GW (scGW) approach. To ensure an…
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…
Density functional approximations (DFAs) suffer from delocalization error, which limits their accuracy in predicting electron affinities (EAs), ionization potentials (IPs), and quasiparticle energies. In this work, we present a theoretical…
The fully atomistic modeling of real-size plasmonic nanostructures is computationally demanding, therefore most calculations are limited to small-to-medium sized systems. However, plasmonic properties strongly depend on the actual shape and…
We estimate the impact of weak lensing by strongly nonlinear cosmological structures on the cosmic microwave background. Accurate calculation of large $\ell$ multipoles requires N-body simulations and ray-tracing schemes with both high…
The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water…
Making good predictions of a physical system using a computer code requires the inputs to be carefully specified. Some of these inputs called control variables have to reproduce physical conditions whereas other inputs, called parameters,…
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…
We study the behaviour of linear perturbations in multifield coupled quintessence models. Using gauge invariant linear cosmological perturbation theory we provide the full set of governing equations for this class of models, and solve the…
We present the first results from a Bayesian analysis of the WMAP first year data using a Gibbs sampling technique. Using two independent, parallel supercomputer codes we analyze the WMAP Q, V and W bands. The analysis results in a full…
Hedin's $GW$ approximation to the electronic self-energy has been impressively successful to calculate quasiparticle energies, such as ionization potentials, electron affinities, or electronic band structures. The success of this fairly…
We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
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…
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…
Recent experiments on two-dimensional (2D) electron systems have found a sharp increase in the effective mass of electrons with decreasing electron density. In an effort to understand this behavior we employ the many-body theory to…
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…