Related papers: Repulsive interatomic potentials calculated at thr…
The non-additive three-body interaction potential for helium was computed using the coupled-cluster theory and the full configuration interaction method. The obtained potential comprises an improved nonrelativistic Born--Oppenheimer energy…
We report on electron removal calculations for 2.81 keV/amu Li$^{3+}$ and O$^{3+}$ ion collisions with neon dimers. The target is described as two independent neon atoms fixed at the dimer's equilibrium bond length, whose electrons are…
We discuss the inclusion of relativistic boost corrections into the CBF effective nuclear Hamiltonian, derived from a realistic model of two- and three-nucleon interactions using the formalism of correlated basis functions and the cluster…
By implementing a quantum repeater protocol, our aim in this paper is the production of entanglement between two two-level atoms locating far from each other. To make our model close to experimental realizations, the atomic and field…
A model-operator approach to fully relativistic calculations of the nuclear recoil effect on energy levels in many-electron atomic systems is worked out. The one-electron part of the model operator for treating the normal mass shift beyond…
Thermodynamic properties of systems with repulsive interactions, are considered in the grand canonical ensemble. The analytic structure of the excluded-volume model in the complex plane of the system chemical potential (fugacity) is…
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
We redraw, using state-of-the-art methods for free-energy calculations, the phase diagrams of two reference models for the liquid state: the Gaussian and inverse-power-law repulsive potentials. Notwithstanding the different behavior of the…
Ultracold Fermi gases with tuneable interactions represent a unique test bed to explore the many-body physics of strongly interacting quantum systems. In the past decade, experiments have investigated a wealth of intriguing phenomena, and…
Machine learning (ML) has become a commonplace approach in the development of interatomic potentials for molecular dynamics simulations, and its use also for radiation effect modelling is increasing. In this work, we investigate the effects…
Coulomb barrier height is a basic parameter to describing the nuclear reactions. Recently it is found that ions produce from nuclear reactions can be used to study electron loss and capture processes. Hence determining the Coulomb barrier…
Recent advances in machine learning and their applications have lead to the development of diverse structure-property relationship models for crucial chemical properties, and the solvation free energy is one of them. Here, we introduce a…
We study the effect of the so-called ion potential or non-kinetic energies of bombarding ions during ionized physical vapor deposition of Cu using molecular dynamics simulations. In particular we focus on low energy HiPIMS deposition, in…
We investigate long-range forces between atoms with anisotropic electric polarizability interacting with dielectrics having anisotropic permittivity in the weak-coupling approximation. Unstable configurations in which the force between the…
We study the dynamics of two types of pairs of excitations which are bound despite their strong repulsive interaction. One corresponds to doubly occupied sites in one-dimensional Bose-Hubbard systems, the so-called doublons. The other is…
State-of-the-art ab initio techniques have been applied to compute the potential energy surface for the lithium atom interacting with the lithium hydride molecule in the Born-Oppenheimer approximation. The interaction potential was obtained…
We investigate the emergent interactions between two active Brownian particles coupled by an attractive harmonic potential and in contact with a thermal reservoir. By analyzing the stationary distribution of their separation, we demonstrate…
The strong interaction between individual Rydberg atoms provides a powerful tool exploited in an ever-growing range of applications in quantum information science, quantum simulation, and ultracold chemistry. One hallmark of the Rydberg…
Energy levels of neutral atoms have been re-examined by applying an alternative perturbative scheme in solving the Schrodinger equation for the Yukawa potential model with a modified screening parameter. The predicted shell binding energies…