Related papers: Benchmarking the accuracy of seniority-zero wavefu…
In this paper, we have studied electron correlation and Gaunt interaction effects in ionization potentials (IPs) and hyperfine constants A of 2p$^2P_{1/2}$ and 2p$^2P_{3/2}$ states along with the fine structure splitting (FSS) between them…
We have investigated the efficacy of two recently proposed variations of the pair-natural-orbital approach to reducing the scaling of coupled cluster property calculations. In particular, we have extended our implementations of the PNO++…
Ageing in systems without detailed balance is studied in the exactly solvable bosonic contact process and the critical bosonic pair-contact process. The two-time correlation function and the two-time response function are explicitly found.…
Providing accurate theoretical predictions in the Standard Model for processes with polarised electroweak bosons is crucial to understand more in-depth the electroweak-symmetry breaking mechanism and to enhance the sensitivity to potential…
We benchmark a selection of semiclassical and perturbative dynamics techniques by investigating the correlated evolution of a cavity-bound atomic system to assess their applicability to study problems involving strong light-matter…
The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…
Despite the supposed simplicity of double-closed shell nuclei, conventional coupled-channels calculations, that include all of the known collective states of the target and projectile, give a poor fit to the fusion cross section for the…
Doubly occupied configuration interaction (DOCI), the exact diagonalization of the Hamiltonian in the paired (seniority zero) sector of the Hilbert space, is a combinatorial cost wave function that can be very efficiently approximated by…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
We introduce a new equation-of-motion coupled-cluster method based on a pair coupled-cluster doubles (pCCD) reference, termed frozen-pair EOM-CCSD (EOM-fpCCSD). This approach combines the computational efficiency of the pCCD ansatz with a…
Molecular Dynamics simulations are used to study the effective interactions in charged stabilized colloidal suspensions. For not too high macroion charges and sufficiently large screening, the concept of the potential of mean force is known…
We have studied a bulk electrolyte, and polyelectrolyte solutions with surfactants or multivalent salt with the explicit presence of counterions and solvent molecules by means of the mesoscopic dissipative particle dynamics (DPD) method in…
A methodology for handling block-to-block coupling of nonconforming, multiblock summation-by-parts finite difference methods is proposed. The coupling is based on the construction of projection operators that move a finite difference grid…
In this paper, we develop a data-based controller design framework for diffusively coupled systems with guaranteed convergence to an $\epsilon$-neighborhood of the desired formation. The controller is comprised of a fixed controller with an…
Peridynamics (PD) is widely used to simulate structural failure. However, PD models are time-consuming. To improve the computational efficiency, we developed an adaptive coupling model between PD and classical continuum mechanics (PD-CCM)…
We consider a nonlinear microcavity separating a waveguide channel into two parts so as the coupling between them is possible only due to the resonant properties of the microcavity. We provide a rigorous derivation of the equations used in…
The projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed-up plane-wave basis set electronic structure calculations. However, PAW involves approximations…
Correlation clustering is a well-known unsupervised learning setting that deals with positive and negative pairwise similarities. In this paper, we study the case where the pairwise similarities are not given in advance and must be queried…
Data from the Large Hadron Collider on the charge balance function in Pb+Pb collisions at center-of-mass energy 2.76~TeV per nucleon pair are analyzed and interpreted within the framework of the \hydjet++ model. This model allows us to…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…