Related papers: Ab Initio Construction of Interatomic Potentials f…
We introduce the proper orthogonal descriptors for efficient and accurate interatomic potentials of multi-element chemical systems. The potential energy surface of a multi-element system is represented as a many-body expansion of…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
Understanding the physical origin of deformation mechanisms in random alloys requires an understanding of their average behavior and, equally important, the role of local fluctuations around the average. Material properties of random alloys…
This work presents an investigation of the thermophysical properties of paramagnetic uranium mononitride (UN) using ab initio molecular dynamics (AIMD) simulations combined with the disordered local moment (DLM) approach. This methodology…
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…
A machine learned interatomic potential for AlN was developed using the ultra-fast force field (UF3) methodology. A strong agreement with density functional theory calculations in predicting key structural and mechanical properties,…
We present a general method based on nonlinear response theory to obtain effective interactions between ions in an electron gas which can also be applied to other systems where an adiabatic separation of time-scales is possible. Nonlinear…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
Here, we propose a comprehensive first-principle atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material. This method uses both reconstructed surface and interface…
Potentials that could accurately describe the irradiation damage processes are highly desired to figure out the atomic-level response of various newly-discovered materials under irradiation environments. In this work, we introduce a…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Using the multipolar expansion of electrostatic and magnetostatic potential energies, we characterize the long-range interactions between two weakly-bound diatomic molecules, taking as an example the paramagnetic Er$_2$ Feshbach molecules…
Can high energy physics be simulated by low-energy, non-relativistic, many-body systems, such as ultracold atoms? Such ultracold atomic systems lack the type of symmetries and dynamical properties of high energy physics models: in…
In this study, we obtain the approximate analytical solutions of the radial Schrodinger equation for the New Generalized Morse-Like Potential in arbitrary dimensions by using the Nikiforov Uvarov Method. Energy eigenvalues and corresponding…
The microscopic nucleus-nucleus optical potential is constructed basing on two patterns for real and imaginary parts, each calculated in the framework of microscopic models and multiplied by two normalizing factors, the free parameters,…
A macroscopic theory for the molecular or Casimir interaction of dielectric materials with arbitrarily shaped surfaces is developed. The interaction is generated by the quantum and thermal fluctuations of the electromagnetic field which…
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
This letter introduces ab initio study of the full activation-volume tensor of crystalline defects as a means to make contact with mechanical response experiments. We present a theoretical framework for prediction of the internal friction…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…