Related papers: An Interaction Potential for Atomic Simulations of…
We introduced some contact potentials that can be written as a linear combination of the Dirac delta and its first derivative, the $\delta$-$\delta'$ interaction. After a simple general presentation in one dimension, we briefly discuss a…
Using our analytical expressions that well model the lattice simulations of the gluonic excitations, we use the extended quark potential model to study the effects of orbital and radial excitations on the masses and sizes of conventional…
Acid-base reactions are ubiquitous in nature. Understanding their mechanisms is crucial in many fields, from biochemistry to industrial catalysis. Unfortunately, experiments only give limited information without much insight into the…
A number of simple pair interaction potentials of the carbon dioxide molecule are investigated and found to underestimate the magnitude of the second virial coefficient in the temperature interval 220 K to 448 K by up to 20%. Also the third…
We present new interaction potential curves, calculated from first-principle, for the He$(^3$S)$...$H$_2$ and He$(^3$S)$...$Ar systems, relevant in Penning's ionization experiments. Two different approaches were applied: supermolecular…
A large-scale full-configuration-interaction calculation based on Dirac-Coulomb-Breit (DCB) Hamiltonian is performed for the $2\,^1S_0$ and $2\,^3S_1$ states of helium. The operators of the normal and specific mass shifts are directly…
We present results on the accurate one-dimensional (1D) modeling of simple atomic and molecular systems excited by strong laser fields. We use atomic model potentials that we derive from the corrections proposed earlier using the reduced…
Deformed Hartree-Fock-Bogoliubov calculations for finite nuclei are carried out. As residual interaction, a Brueckner G-matrix derived from a meson-exchange potential is taken. Phenomenological medium modifications of the meson masses are…
To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD…
For the prototypical diatomic-molecule - diatomic molecule interactions H2-HX and H2-X2, where X = F, Cl, Br, quantum-chemical ab initio calculations are carried out on grids of the configuration space, which permit a spherical-harmonics…
We analyze electrostatic potentials in the holographic Schwinger effect. The potential barrier for the pair production is estimated by a static potential consisting of static mass energies, an electric potential from an external…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
A formula for potential U of the He-4--He-4 interaction in the liquid state is obtained by the direct electromagnetic computation as a function of the interatomic distance R. The potential decreases exponentially at large R. The further…
We extend our recently developed interatomic potentials for UO_{2} to the mixed oxide fuel system (U,Pu,Np)O_{2}. We do so by fitting against an extensive database of ab initio results as well as to experimental measurements. The…
This thesis introduces a framework that is able to describe general many-body coarse-grained interactions. We make use of this to describe the free energy surface as a cluster expansion in terms of monomer, dimer, and trimer terms. The…
By using 14 different versions and parametrizations of a proximity potential and two new versions of the potential proposed in this paper, we perform a comparative study of fusion barriers by studying 26 symmetric reactions. The mass…
In this work, the Davydov-Chaban Hamiltonian, describing the collective motion of $\gamma$-rigid atomic nuclei, is amended by allowing the mass parameter to depend on the nuclear deformation. Further, Z(4)-DDM (Deformation-Dependent Mass)…
Atomistic non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression of quartz have been performed using the so-called BKS semi-empirical potential of van Beest, Kramer and van Santen to construct the Hugoniot of…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
The exchange of an axion-like particle between atomic electrons and the nucleus may induce electric dipole moments (EDMs) of atoms and molecules. This interaction is described by a parity- and time-reversal-invariance-violating potential…