相关论文: Realistic interatomic potential for MD simulations
In our work we construct a Hamiltonian, whose eigenstates approximate the solutions of the self-consistent Hartree-Fock equations for nonrelativistic atoms and ions. Its eigenvalues are given by completely algebraic expressions and the…
An analytic representation of the short-range repulsion energy in ionic systems is described that allows for the fact that ions may change their size and shape depending on their environment. This function is extremely efficient to evaluate…
We calculate potentials between a proton and a $\Xi^0$ (hyperon with strangeness -2) through the equal-time Bethe-Salpeter wave function, employing quenched lattice QCD simulations with the plaquette gauge action and the Wilson quark action…
Separable nucleon-nucleon potentials are calculated using inverse scattering techniques as presented in previously published work. The dependence of the potentials on the momentum cut-off of the scattering phase-shifts is studied. Some…
Following a procedure recently utilized by Accioly et al. to obtain the D-dimensional interparticle potential energy for electromagnetic models in the nonrelativistic limit, and relaxing the condition assumed by the authors concerning the…
We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective…
We calculate for the first time the static properties of the deuteron, within the framework of supersymmetric quantum mechanics, analytically. A new effective potential and its partner are derived from a superpotential so that all…
We calculate the interaction potential between N atoms and NH molecules and use it to investigate cold and ultracold collisions important for sympathetic cooling. The ratio of elastic to inelastic cross sections is large over a wide range…
A realistic nucleon-nucleon potential is transformed into a low-momentum effective one (LMNN) using the Okubo theory. The separable potentials are converted from the LMNN with a universal separable expansion method and a simple Legendre…
We present a novel method to determine on the lattice both the real and imaginary parts of complex electroweak amplitudes involving two external currents and a single hadron or the QCD vacuum in the external states. The method is based on…
We have derived a new method which allows to compute the full and the Pauli reference kinetic potentials for atoms and molecules in a real space representation. This is done by applying the optimized effective potential (OEP) method to…
The wide use of a speed-independent distance as a cut-off impact parameter together with Rutherford's scattering formula, within the cut-off theory, to account for charge screening in plasma environment embodies a clear inconsistency. A new…
A soft ellipsoid contact potential model for a pair of biaxial ellipsoidal molecules is proposed which considers the configuration dependent energy anisotropy explicitly along with their geometrical aspects. We performed Molecular Dynamics…
In antecedent experiments the electron screening energies of the d+d reactions in metallic environments have been determined to be enhanced by an order of magnitude in comparison to the case of gaseous deuterium targets. The analytical…
Grazing incidence fast atom diffraction has mainly been investigated with helium atoms, considered as the best possible choice for surface analysis. This article presents experimental diffraction profiles recorded with neon projectile,…
In the density distribution of a deformed target-nucleus, the spherical $\lambda = 0$ and the deformed $\lambda = 2$ parts were considered. On this basis, the corresponding potential parts $U_0$ and $U^{(2)}_{int}$ of a double -folding…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…
Quantum effects on a neutral particle (atom or molecule) with an induced electric dipole moment are investigated when it is subject to the Kratzer potential and a scalar potential proportional to the radial distance. In addition, this…
Angular distributions of the elastic and inelastic deuteron-nucleus scattering off $^{24}$Mg, $^{28}$Si, $^{58}$Ni, $^{90}$Zr, $^{116}$Sn, and $^{208}$Pb have been measured at a beam energy of 98 MeV/nucleon, with the goal of constraining…