Related papers: Relativistic equation-of-motion coupled-cluster me…
We develop a new method to describe electromagnetic observables of open-shell nuclei with two nucleons outside a closed shell. This approach combines the equation-of-motion coupled-cluster method for such systems and the Lorentz integral…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
A review of the coupled cluster method (CCM) applied to lattice quantum spin systems is presented here. The CCM formalism is explained and an application to the spin-half {\it XXZ} model on the square lattice is presented. Low orders of…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
Electron-impact ionization of lithium is studied using the convergent close-coupling (CCC) method at 25.4 and 54.4 eV. Particular attention is paid to the spin-dependence of the ionization cross sections. Convergence is found to be more…
In this study, we report a comprehensive calculation of static dipole polarizabilities for group 12 elements using the finite-field approach in conjunction with the relativistic coupled-cluster method, including single, double, and…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…
With a semiclassical quasi-static model we achieve an insight into the complex dynamics of two correlated electrons under the combined influence of a two-center Coulomb potential and an intense laser field. The model calculation is able to…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We apply the microscopic coupled-cluster method (CCM) to the spin-$1\over2$ $XXZ$ models on both the one-dimensional chain and the two-dimensional square lattice. Based on a systematic approximation scheme of the CCM developed by us…
We present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from time-dependent or time-independent electric, magnetic, or…
We present a quantum linear response (qLR) approach within an active-space framework for computing indirect nuclear spin-spin coupling constants, a key ingredient in NMR spectra predictions. The method employs the unitary coupled cluster…
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…
The selection of suitable ionic liquids (ILs) is critical for CO2 capture and electrocatalytic conversion into valuable chemical products. The screening process can be enhanced with theoretical simulations that reveal the…
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…
A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real…
In this paper we have applied the cluster-expansion ansatz for the wave operator \Omega which incorporates the orbital relaxation and correlation effects in an efficient manner. We have used both ordinary and normal ordered cluster operator…
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…
Accurate {\it ab initio} calculations have been carried out to study the valence electron removal energies and oscillator strengths of astrophysically important electromagnetic transitions of quadruply ionized vanadium, $V^{4+}$. Many…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…