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In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
We consider QCD radiative corrections to $W^+W^-b {\bar b}$ production with leptonic decays and massive bottom quarks at the LHC. We perform an exact next-to-leading order (NLO) calculation within the $q_T$-subtraction formalism and…
Similarity transformed equation-of-motion coupled cluster theory (STEOM-CC) is an alternative approach to equation-of-motion coupled cluster theory for excited states (EOMEE-CC) which uses a second similarity transformation of the…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
A search is presented for anomalous quartic gauge boson couplings in vector-boson scattering. The data for the analysis correspond to $20.2$ fb$^{-1}$ of $\sqrt{s}=8$ TeV $pp$ collisions, and were collected in 2012 by the ATLAS experiment…
Together with experimental data, theoretically predicted dipole moments represent a valuable tool for different branches in the chemical and physical sciences. With the diversity of levels of theory and basis sets available, a reliable…
A combustion chemistry acceleration scheme is developed based on deep operator networks (DeepONets). The scheme is based on the identification of combustion reaction dynamics through a modified DeepOnet architecture such that the solutions…
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…
The interactions of hydrated ions with solution and interface partners are strong on a chemical energy scale. Here, we test the foremost \textit{ab initio theory} for evaluation of hydration free energies of ions, namely,…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
The singularities prevalent in classical thermodynamics largely stem from the "postulate of equal a priori probabilities" neglecting the physical constraints imposed by computational complexity. This paper introduces Complexity Window…
We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatically decomposed contributions to the electronic correlation…
The Large Hadron Collider (LHC) aims to inject oxygen (${}^{16}O$) ions in the next run into its experiments. This include the anticipated one-day physics run focusing on $OO$ collisions at center-of-mass energy \sqrt{s_{\mathrm{NN}} = 7…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
While the title question is a clear 'yes' from purely theoretical arguments, the case is less clear for practical calculations with finite (one-particle) basis sets. To shed further light on this issue, the basis set limits of CCSD (coupled…
Temperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within the 25-1000 K temperature range, i.e., from ultra-low to…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
In view of the persisting tension between theoretical predictions and the LHC data for the $pp \to t\bar{t}W^\pm$ production process, we present the state-of-the-art full off-shell NLO QCD result for $pp \to t\bar{t}W^+\, j+X$. We…