Related papers: Repulsive interatomic potentials calculated at thr…
We propose a hybrid scheme that interpolates smoothly the Ziegler-Biersack-Littmark (ZBL) screened nuclear repulsion potential with a newly developed deep learning potential energy model. The resulting DP-ZBL model can not only provide…
Knowledge of the repulsive behavior of potential energy curves $V(R)$ at $R\to0$ is necessary for understanding and modeling irradiation processes of practical interest. $V(R)$ is in principle straightforward to obtain from electronic…
The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve the available short-range potentials for the description of…
Peculiarities of interparticle interactions between methanol molecules in the methanol vapor are investigated. The bare potential is considered as a sum of repulsive, dispersive and electrostatic forces. It is supposed that H-bond is of…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
Throughout physics, stable composite objects are usually formed via attractive forces, which allow the constituents to lower their energy by binding together. Repulsive forces separate particles in free space. However, in a structured…
Progress in ultracold experiments with polar molecules requires a clear understanding of their interactions and reactivity at ultra-low collisional energies. Two important theoretical steps in this process are the characterization of…
The structure and stability of atomic and molecular systems with van der Waals (vdW) bonding are often determined by the interplay between attractive dispersion interactions and repulsive interactions caused by electron confinement. Arising…
Energies of (3s2 3p6 3d9 4l4l'), (3s2 3p5 3d10 4l4l'), and (3s 3p6 3d10 4l4l') states for Cu-like ions with Z = 30 -100 are evaluated to second order in relativistic many-body perturbation theory (RMBPT) starting from a Ni-like Dirac-Fock…
We use numerical simulations to study the phase behavior of a system of purely repulsive soft dumbbells as a function of size ratio of the two components and their relative degree of deformability. We find a plethora of different phases…
An approximate many-body theory has been used to calculate the heat capacity and the condensate fraction of a BEC with effective repulsive interaction. The effect of interactions has been analyzed and compared with the non-interacting case.…
We developed and validated an accurate inter-atomic potential for molecular dynamics simulation in cubic silicon carbide (3C-SiC) using a deep learning framework combined with smooth Ziegler-Biersack-Littmark (ZBL) screened nuclear…
We study fluid structure and water-like anomalies of a system constituted by dimeric particles interacting via a purely repulsive core-softened potential by means of integral equation theories. In our model, dimers interact through a…
Single-layer quantum dot gate potential causes type-II band alignment, i.e. electrostatically confines holes and repels electrons, or vice versa. Hence, the confinement of excitons in gated type II quantum dots involves a delicate balance…
We present a non-standard Hubbard model applicable to arbitrary single-particle potential profiles and inter-particle interactions. Our approach involves a novel treatment of Wannier functions, free from the ambiguities of conventional…
In this paper we study an archetypical scenario in which repulsive Casimir-Polder forces between an atom or molecule and two macroscopic bodies can be achieved. This is an extension of previous studies of the interaction between a…
Nonlocal coordinate space optical potentials for the scattering of 65 MeV protons from nuclei ranging in mass from 6Li to 238U have been defined by folding a complex, medium dependent effective interaction with the density matrix elements…
We review the basic physics of repulsively bound atom pairs in an optical lattice, which were recently observed in the laboratory, including the theory and the experimental implementation. We also briefly discuss related many-body numerical…
Excitation energies, oscillator strengths, and transition rates are calculated for (5d2+5d6s+6s2)--(5d6p+5d5f+6s6p) electric dipole transitions in Yb-like ions with nuclear charges Z ranging from 72 to 100. Relativistic many-body…
In two-dimensional systems possessing a high degree of symmetry, the repulsive electron-electron interaction produces a pairing force; the mechanism would fail in the presence of strong distortions. We have studied this in the one-band and…