Related papers: A Simple Three-Parameter Model Potential For Diato…
Within the framework of the Faddeev formalism in configuration space, we investigate bound states in the $\phi NN$ system with total isospin $T=0$ and $T=1$. The recently proposed lattice HAL QCD $\phi N$ potential in the $^{4}S_{3/2}$…
In this paper, we derive a Vlasov type kinetic model for diatomic plasma in which each ion consists of two atoms bonded through an oscillatory intermolecular force given by a singular Hooke potential. We then consider the existence and…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
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…
In this article we address the general approach for calculating dynamical dipole polarizabilities of small quantum systems, based on a sum-over-states formula involving in principle the entire energy spectrum of the system. We complement…
A simple planar model for an orientational ordering of threefold molecules on a triangular lattice modelling a close-packed (111) plane of fullerite is considered. The system has 3-sublattice ordered ground state which includes 3 different…
In this study, we investigate the structure of the polar alkali-Strontium diatomic molecules as possible candidates for the realization of samples of new species of ultracold polar molecules. Using a quantum chemistry approach based on…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Despite the long history of spectroscopic studies of the C$_2$ molecule, fundamental questions about its chemical bonding are still being hotly debated. The complex electronic structure of C$_2$ is a consequence of its dense manifold of…
We investigate to what extent 18Ne can be descibed as a three-body system made of an inert 16O-core and two protons. We compare to experimental data and occasionally to shell model results. We obtain three-body wave functions with the…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
After taking into account both the pion and sigma meson exchange potential, we have performed a dynamical calculation of the $D^0\bar{D}^{\ast0}$ system. The $\sigma$ meson exchange potential is repulsive from heavy quark symmetry and…
Weakly bound and unbound three-body nuclei are studied by using the pseudostate method within the hyperspherical formalism. After introducing the theoretical framework, the method is applied first to the $\boldsymbol{^9}$Be nucleus, showing…
We extend the one pion exchange model at quark level to include the short distance contributions coming from $\eta$, $\sigma$, $\rho$ and $\omega$ exchange. This formalism is applied to discuss the possible molecular states of…
Strongly-interacting ultra-cold atoms in tight-binding optical lattice potentials provide an ideal platform to realize the fundamental Hubbard model. Here, after outlining the elementary single particle solution, we review and expand our…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic and…
This is the second article in which we study the rotating Morse potential model for diatomic molecules using the tridiagonal J-matrix approach. Here, we improve further the accuracy of computing the bound states and resonance energies for…
Fully numerical mesh solutions of 2D and 3D 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…
Alkaline-earth-like transition-metal atoms such as Zn and Cd are promising candidates for precision measurements and quantum many-body physics experiments. Here, we theoretically investigate the properties of diatomic molecules containing…