Related papers: Repulsive interatomic potentials calculated at thr…
Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make possible molecular simulations with the accuracy of quantum mechanical density functional theory, at a cost only…
The behaviors of barrier characteristics and fusion cross sections are analyzed by changing neutron over wide range of colliding systems. For this purpose, we have extended our previous study (Eur. Phys. J. A \textbf{48}, 21 (2012), it is…
The canonical models for studying the unjamming scenario in systems of soft repulsive particles assume pairwise potentials with a sharp cut-off in the interaction range. The sharp cut-off renders the potential non-analytic, but makes it…
We perform simulations to compute the effective potential between the centers-of-mass of two polymers with reversible bonds. We investigate the influence of the topology of the unbonded precursor (linear or ring) and the specific sequence…
The nucleus-nucleus potential is calculated in the frame work of the double folding model (DFM) to obtain the Coulomb barrier parameters (barrier position and height), starting from M3Y-Reid nucleon-nucleon interaction and realistic nuclear…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
In this work, the calculation of complexity on atomic systems is considered. In order to unveil the increasing of this statistical magnitude with the atomic number due to the relativistic effects, recently reported in [A. Borgoo, F. De…
Simulating collision cascades and radiation damage poses a long-standing challenge for existing interatomic potentials, both in terms of accuracy and efficiency. Machine-learning based interatomic potentials have shown sufficiently high…
We investigate the quantum dynamics of repulsively bound atom pairs in an optical lattice described by the periodic Bose-Hubbard model both analytically and numerically. In the strongly repulsive limit, we analytically study the dynamical…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
The long-range electrostatic interactions between molecules depend strongly on their relative orientation, which manifests as a rotational state dependence. Interactions between molecules in the same rotational quantum state are well-known…
We present a scheme comprised of a one-dimensional system with repulsive interactions, in which the formation of bound pairs can take place in an easily tunable fashion.By capacitively coupling a primary electronic quantum wire of interest…
We study the effects of repulsive four-body interactions of $\alpha$ particles on nuclear $\alpha$-particle condensates in heavy self-conjugate nuclei using a semi-analytic approach, and find that the repulsive four-body interactions could…
We consider a large class of interacting particle systems in 1D described by an energy whose interaction potential is singular and non-local. This class covers Riesz gases (in particular, log gases) and applications to plasticity and…
Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a combination of physics-based potentials with machine learning…
We review a recent experiment with ultracold atoms in 3D optical lattices where we have observed a novel kind of bound state of two atoms which is based on repulsive interactions between the particles. These repulsively bound pairs exhibit…
We explore repulsive Fermi polarons in one-dimensional harmonically trapped few-body mixtures of ultracold atoms using as a case example a $^6$Li-$^{40}$K mixture. A characterization of these quasiparticle-like states, whose appearance is…
Based on the many-body theory of metals in the third order of the perturbation expansion in electron-ion interaction pseudopotential, the potentials of pair and three-ion interactions are calculated in liquid lead, aluminium and beryllium…