Related papers: Predictive GW calculations using plane waves and p…

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 a theoretical approach for ab initio calculations of the one-loop QED corrections to energy levels of heavy diatomic quasimolecules. This approach is based on the partial-wave expansion of the molecular wave and Green functions…

First, a misconception about the spectrum of a confined particle is evidentiated. Then, the results are shown to be incorrect by means of a counter-example, an explicit preparation for the probe is given that yields an arbitrary…

When using incorrect or inaccurate signal models to perform parameter estimation on a gravitational wave signal, biased parameter estimates will in general be obtained. For a single event this bias may be consistent with the posterior, but…

The properties of metallic systems with important and structured excitations at low energies, such as Cu, are challenging to describe with simple models like the plasmon pole approximation (PPA), and more accurate and sometimes prohibitive…

Using many-body perturbation theory within the $G_0W_0$ approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules -- benzene, thiophene, and (1,4)…

We show that the recently-introduced formalism by Neuhauser et al. for the calculation of the quasi-particle energies of electronic systems within the framework of the GW approximation of the self-energy operator, named the `stochastic GW…

Modeling of gravitational waves (GWs) from binary black hole inspiral brings together early post-Newtonian waveforms and late quasinormal ringing waveforms. Attempts to bridge the two limits without recourse to numerical relativity involve…

The approximate numerical method for a calculation of a quantum wave impedance in a case of a potential energy with a complicated spatial structure is considered. It was proved that the approximation of a real potential by a piesewise…

An optical potential constructed using the ${\bar p}N$ scattering amplitudes derived from the 2009 version of the Paris ${\bar N}N$ potential is applied in calculations of ${\bar p}$ quasi-bound states in selected nuclei across the periodic…

With the advent of gravitational wave detectors employing squeezed light, quantum waveform estimation---estimating a time-dependent signal by means of a quantum-mechanical probe---is of increasing importance. As is well known, backaction of…

A mixed basis all-electron full-potential method, which uses two kinds of augmented waves, the augmented plane waves and the muffin-tin orbitals simultaneously, in addition to the local orbitals, was proposed by Kotani and van Schilfgaarde…

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…

A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…

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.…

The accuracy of Bayesian inference can be negatively affected by the use of inaccurate forward models. In the case of gravitational-wave inference, accurate but computationally expensive waveform models are sometimes substituted with faster…

We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…

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 use of Green's function in quantum many-body theory often leads to nonlinear eigenvalue problems, as Green's function needs to be defined in energy domain. The $GW$ approximation method is one of the typical examples. In this article,…

The main goal of electronic structure methods is to solve the Schroedinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quantities of interest. In this…