Related papers: Basis set convergence of post-CCSD contributions t…
Accurate spectroscopic constants and electrical properties of small molecules are determined by means of W4 and post-W4 theories. For a set of 28 first- and second-row diatomic molecules for which very accurate experimental spectroscopic…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
The \textit{ab initio} approach is used to evaluate the excitation energies of the $2s2p \, ^{2S+1}P_J$ states from the ground state as well as the $2s2p \, ^3P_1 \rightarrow 2s2p \, ^3P_0$ and $2s2p \, ^3P_2 \rightarrow 2s2p \, ^3P_1$…
The role of higher order coupling of surface vibrations to the relative motion in heavy-ion fusion reactions at near-barrier energies is investigated. The coupled channels equations are solved to all orders, and also in the linear and the…
Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods have been used to explicitly treat orbital…
Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. \.Zuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. {\bf…
Quasielastic scattering excitation function at large backward angle has been measured for the weakly bound system, $^{7}$Li+$^{159}$Tb at energies around the Coulomb barrier. The corresponding quasielastic barrier distribution has been…
The theory for condensation of higher fermionic clusters is developed. Fully selfconsistent nonlinear equations for the quartet order parameter in strongly coupled fermionic systems are established and solved. The breakdown of the…
Semiconductor quantum dot molecules are considered as promising candidates for quantum technological applications due to their wide tunability of optical properties and coverage of different energy scales associated with charge and spin…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
In the quest for superconductors with high transition temperatures (T$_\mathrm{c}$s), one emerging motif is that unconventional superconductivity is enhanced by fluctuations of a broken-symmetry phase near a quantum-critical point. While…
Linear conductance below $2e^2/h$ shows resonance peaks in highly asymmetric quantum point contacts (QPCs). As the channel length increases, the number of peaks also increases. At the same time, differential conductance exhibits zero bias…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
This paper presents a nonperturbative treatment of strong-coupling induced effects in atom-field systems which cannot be seen in traditional perturbative treatments invoking compromising assumptions such as the Born-Markov, rotating wave or…
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
The design of large-scale colloidal quantum dots (QDs) assemblies and the investigation of their interaction with their close environment are of great interest for improving QD-based optoelectronic devices' performances. Understanding the…
The simultaneous condensation of electronic and structural degrees of freedom gives rise to new states of matter, including superconductivity and charge-density-wave formation. When exciting such a condensed system, it is commonly assumed…
Pursuing our efforts to define highly-accurate estimates of the relative energies of excited states in organic molecules, we investigate, with coupled-cluster methods including iterative triples (CC3 and CCSDT), the vertical excitation…
We study quantum spin systems in the 1D, 2D square and 3D cubic lattices with nearest-neighbour XY exchange. We use the coupled-cluster method (CCM) to calculate the ground-state energy, the T=0 sublattice magnetisation and the excited…