相关论文: W4 theory for computational thermochemistry: in pu…

The production of a top-antitop quark pair in association with a $W$ boson ($t\bar tW$) is one of the heaviest signatures currently probed at the Large Hadron Collider (LHC). Since the first observation reported in 2015 the corresponding…

In recent years, the $GW$ method has emerged as a reliable tool for computing core-level binding energies. The contour deformation (CD) technique has been established as an efficient, scalable, and numerically stable approach to compute the…

We present the calculation of next-to-leading-order electroweak corrections to W-boson pair production at the LHC, taking off-shell effects of the W bosons and their leptonic decays into account in the framework of the so-called double-pole…

We report on the first computation of the next-to-next-to-leading order (NNLO) QCD corrections to $W^{\pm}Z$ production in proton collisions. We consider both the inclusive production of on-shell $W^{\pm}Z$ pairs at LHC energies and the…

The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…

We present the first computation of the full next-to-leading-order QCD and electroweak corrections to the WZ scattering process at the LHC. All off-shell, gauge-boson-decay, and interference effects are taken into account for the process…

We present a new calculation of next-to-leading-order corrections of the strong and electroweak interactions to like-sign W-boson scattering at the Large Hadron Collider, implemented in the Monte Carlo integrator Bonsay. The calculation…

We present results of the first calculation of next-to-leading-order electroweak corrections to W-boson pair production at the LHC that fully takes into account leptonic W-boson decays and off-shell effects. Employing realistic event…

Coupled cluster methods based exclusively on double excitations are comparatively "cheap" and interesting model chemistries, as they are typically able to capture the bulk of the dynamical electron correlation effects. The trade-off in such…

In this paper we extend the rank-reduced coupled-cluster formalism to the calculation of non-iterative energy corrections due to quadruple excitations. There are two major components of the proposed formalism. The first is an approximate…

To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}, \textit{11}, e1517}], we have modeled more than 100…

The benzene...ethene and parallel-displaced (PD) benzene...benzene dimers are the most fundamental systems involving p-p stacking interactions. Several high-level ab initio investigations calculated the binding energies of these dimers at…

This letter presents evidence for the associated production of a W boson and a top quark using 2.05 fb^-1 of pp collision data at sqrt(s) = 7 TeV accumulated with the ATLAS detector at the LHC. The analysis is based on the selection of the…

The Combustion Toolbox (CT) is a newly developed open-source thermochemical code designed to solve problems involving chemical equilibrium for both gas- and condensed-phase species. The kernel of the code is based on the theoretical…

We report on the first fully differential calculation for $W^\pm Z$ production in hadron collisions up to next-to-next-to-leading order (NNLO) in QCD perturbation theory. Leptonic decays of the $W$ and $Z$ bosons are consistently taken into…

We provide an overview of the successive steps that made possible to obtain increasingly accurate excitation energies with computational chemistry tools, eventually leading to chemically accurate vertical transition energies for small- and…

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…

Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…

The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…

We present the first next-to-leading order QCD results for W + 4-jet production at hadron colliders. Total cross sections, as well as distributions in the jet transverse momenta and in the total transverse energy H_T are provided for the…