Related papers: Realistic interatomic potential for MD simulations
The contributions to the reaction cross section from the elastic and inelastic breakup processes, calculated within the post-form distorted wave Born-approximation theory, are used as constraints to determine the contributions to the…
In the framework of the double folding model, we used the {\alpha}+2n and di-triton configurations for the nuclear matter density of the 6He nucleus to generate the real part of the optical potential for the system 6He+12C. As an…
A potential between mesons is extracted from 4-point functions within lattice gauge theory taking 2+1 dimensional QED as an example. This theory possesses confinement and dynamical fermions. The resulting meson-meson potential has a…
The floating potential of a probe, emitting a sufficiently high electron current, yields a fairly accurate approximation of the plasma potential. This is an advantage in comparison to the conventional Langmuir probe where, after…
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…
Energies of ns[1/2] (n= 6-9), np[j] (n = 6-8), nd[j] (n= 6-7), and 5f[j] states in neutral Au and Au-like ions with nuclear charges Z = 80 - 83 are calculated using relativistic many-body perturbation theory. Reduced matrix elements,…
We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results.…
A HD-like isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular for electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen in order to yield a…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
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…
We discuss the dynamics of a charged nonrelativistic particle in electromagnetic field of a rotating magnetized celestial body. The equations of motion of the particle are obtained and some particular solutions are found. Effective…
Materials used in commercial D-T fusion reactors will be exposed to irradiation and a mixture of helium and hydrogen plasma. Modeling the microstructural evolution of such materials requires the use of large-scale molecular dynamics…
The $\text{Cu}_7\text{P}\text{S}_6$ compound has garnered significant attention due to its potential in thermoelectric applications. In this study, we introduce a neuroevolution potential (NEP), trained on a dataset generated from ab initio…
GeTe is a prototypical phase change material of high interest for applications in optical and electronic non-volatile memories. We present an interatomic potential for the bulk phases of GeTe, which is created using a neural network (NN)…
We derive exact expressions for the forces and torques between biaxial molecules interacting via the RE-squared potential, a recent variant of the Gay-Berne potential. Moreover, efficient routines have been provided for rigid body MD…
The Impulse Compton Profiles (CP's) J(q) and the <p^n> - expectation values for some inert gas atoms (He-Kr) are computed and compared within the Harbola-Sahni (HS), Hartree-Fock(HF) theories and a Self Interaction Corrected (SIC) density…
We discuss the one-body potentials for protons and neutrons obtained from Dirac-Brueckner-Hartree-Fock calculations of neutron-rich matter, in particular their dependence upon the degree of proton/neutron asymmetry. The closely related…
Nonlocal nucleon-nucleus optical potential with rotational quadrupole deformation enabling the excitation of the ${}^{24}\mathrm{Mg}(2^+)$ state is developed; it fits well the proton-${}^{24}\mathrm{Mg}$ elastic and inelastic differential…
We report extensive theoretical calculations on the rotation-inversion excitation of interstellar ammonia (NH3) due to collisions with atomic and molecular hydrogen (both para- and ortho-H2). Close-coupling calculations are performed for…