Related papers: High-accuracy Rb$_{2}^+$ interaction potentials ba…
Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs…
Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to…
Generalized relativistic effective core potential (GRECP) calculations of spectroscopic constants of the HgH molecule ground and low excited states and the HgH+ cation ground state are carried out, with correlation included by the…
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art \textit{ab initio} theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete…
The potential energy surface (PES) describing the interactions between $\mathrm{Li_{2}(^{1}\Sigma_{u}^{+})}$ and $\mathrm{^{4}He}$ and an extensive study of the energies and structures of a set of small clusters, $\mathrm{Li_{2}(He)_{n}}$,…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
In this work, we derive working equations for the Linear Response pair Coupled Cluster Doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S. These methods allow us to compute electronic excitation energies and transition…
Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} \ ^2D_{5/2}$, $3p^6 3d^{9} \ ^2D_{3/2}$, $3p^5 3d^{10} \ ^2P_{3/2}$ and $3p^5 3d^{10} \ ^2P_{1/2}$ atomic…
This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…
Projected Entangled Pair States (PEPS) are recognized as a potent tool for exploring two-dimensional quantum many-body systems. However, a significant challenge emerges when applying conventional PEPS methodologies to systems with periodic…
Studies on the interactions between an alkali atom and an alkaline earth ion at low energy are important in the field of cold chemistry. In this paper we, extensively, study the structure, interactions, and dynamics of (MgCs)$^+$ molecular…
We report the quasirelativistic potential energy curves including spin-orbit and scalar-relativistic effects of the NaRb molecule. The calculated curves of the 0$^+$, 0$^-$, 1, and 2 molecular states correlate for large internuclear…
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with…
State-of-the-art {\em ab initio} techniques have been applied to compute the potential energy curves of the (BaRb)$^+$ molecular ion in the Born-Oppenheimer approximation. The long-range coefficients describing the electrostatic, induction,…
A comprehensive study of the electronic states at the 4s+5s asymptote in KRb is presented. Abundant spectroscopic data on the \astate state were collected by Fourier-transform spectroscopy which allow to determine an accurate experimental…
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and understanding the functionality of modern technological…
Three entanglement concentration protocols (ECPs) are proposed. The first ECP and a modified version of that are shown to be useful for the creation of maximally entangled cat and GHZ-like states from their non-maximally entangled…
In this paper, we use the charged-current Higgs boson production process at future electron-proton colliders, $e^-p \to H j \nu_e$, with the subsequent decay of the Higgs boson into a $b\bar{b}$ pair, to probe the Standard Model effective…
We combine the electron attachment (EA) and ionization potential (IP) equation-of-motion (EOM) coupled-cluster (CC) approaches with the CC($P$;$Q$) formalism. The resulting methodologies are used to describe the electronic states of several…
Parity-violating energies $E_{PV}$ of the $H_2X_2$ X = O, S, Se, Te, Po) molecules are reported, calculated as analytical expectation values at the relativistic coupled-cluster singles-and-doubles (CCSD) level using property-optimized basis…