Related papers: Interatomic potentials for mixed oxide (MOX) nucle…
The complete $O(\alpha^2)$ correction to the long range interaction between neutral closed shell atoms is obtained, the relation to the asymptotic expansion of the known short range interaction at the atomic scale is presented and a general…
A machine-learned interatomic potential (MLIP) for multilayer MoS2 was developed using the ultra-fast force field (UF3) framework. The UF3 MLIP reproduces key properties in strong agreement with DFT including lattice constants, interlayer…
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulation results for the chemical potential of the warm dense uniform electron gas (UEG), spanning a broad range of densities and temperatures. This is achieved by…
The hybrid form is a combination of the Rydberg potential and the London inverse-sixth-power energy. It is accurate at all relevant distance scales and simple enough for use in all-atom simulations of biomolecules. One may compute the…
Aluminum oxide nanoparticles are increasingly sought in numerous technological applications. However, as the nanoparticles grow during the synthesis, two phase transitions occur. At the nanoscale, numerical simulation of the stability of…
Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physical science. However, their performance often relies on…
We introduce a shell-model theory that combines traditional spherical states, which yield a diagonal representation of the usual single-particle interaction, with collective configurations that track deformations, and test the validity of…
A one-dimensional harmonic oscillator in a box is used to introduce the oblique-basis concept. The method is extended to the nuclear shell model by combining traditional spherical states, which yield a diagonal representation of the usual…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
We discuss the possible manifestation of pairing dynamics in nuclear collisions beyond the standard quasi-static treatment of pairing correlations. These involve solitonic excitations induced by pairing phase difference of colliding nuclei…
Nanostructured solid boron-hydrogen compounds have been suggested as target and fuel for laser fusion, offering improved laser-plasma coupling, avoiding cryogenic fuel handling and fuel pre-compression and ultimately allowing a transit from…
By using a suitable set of the surface energy coefficient, nuclear radius, and universal function, the original proximity potential 1977 is modified. The overestimate of the data by 4 % reported in the literature is significantly reduced.…
We discuss the usefulness of Born-Oppenheimer potential surfaces for nuclear dynamics for molecules strongly coupled to metal surfaces. A simple model demonstrating the construction of such surface for a molecular junction is discussed.
Three-parametric Lenard-Jones and Morse interatomic potentials are the simplest ones, which that can be used to obtain thermophysical properties of the liquid and solid substances. Upon adjusting the model parameters to real substance…
Recent progress in the numerical solution of the nuclear many-body problem and in the development of nuclear Hamiltonians rooted in Quantum Chromodynamics, has opened the door to first-principle computations of nuclear reactions. In this…
Bridging the gap between diffuse x-ray or neutron scattering measurements and predicted structures derived from atom-atom pair potentials in disordered materials, has been a longstanding challenge in condensed matter physics. This…
We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary…
Background: Challenging questions of the $\alpha$-particle optical-model potential (OMP) are still pointed out by recent high-precision measurements of $\alpha$-induced reaction data below the Coulomb barrier. Moreover, the reliability of a…
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…
The incorporation of oxygen atoms has been simulated into either nitrogen or uranium vacancy at the UN(001) surface, sub-surface or central layers. For calculations on the corresponding slab models both the relativistic pseudopotentials and…