Related papers: Unified Analytic Electron Interaction Integrals Ov…
We present a new hybrid method to solve the relativistic Hartree-Fock-Roothan equations where the one- and two-electron radial integrals are evaluated numerically by defining the basis functions on a grid. This procedure reduces the…
A review is given of the status and developments of the research program aiming to reformulate the physics of the four interactions at the classical level in a unified way in terms of Dirac-Bergmann observables with special emphasis on the…
The one-particle exchange in the double folded model is analyzed. To this aim the Extended Thomas-Fermi approach to the one-body density matrix is used. The nucleon- nucleon force with Yukawa, Gauss and Coulomb-type form factors are…
Recently published formulas for the surface and regular solid spherical harmonics and for the expansion of the product of two normalized associated Legendre functions with different centers in ellipsoidal coordinates (Telhat Ozdogan, Metin…
In this work, the exchange energy J for a system of two laterally-coupled quantum dots, each one with an electron, is calculated analytically and in a detailed form, considering them as hydrogen-like atoms, under the Heitler-London…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Analytical solution of the homoclinic orbit of a two dimensional system of differential equations that describes the hamiltonian part of the slow flow of a three degree of freedom dissipative system of linear coupled oscillators with an…
We study a system of electrons on a one-dimensional lattice, interacting through the long range Coulomb forces, by means of a variational technique which is the strong coupling analog of the Gutzwiller approach. The problem is thus the…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
We analyse recently proposed physical implementations of a quantum computer based on polar molecules. A set of general requirements for a molecular system is presented, which would provide an optimal combination of quantum gate times,…
Biomedical applications of plasmonic nanoparticle conjugates need control over their optical properties modulated by surface coating with stabilizing or targeting molecules often attached to or embedded in the secondary functionalization…
A whole series of expressions for four species of multipoles (electric, magnetic, magnetic toroidal, and electric toroidal) is provided as a complete basis set to describe arbitrary single-centered spinful electron systems. A compact…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
We study the interesting problem of interaction and identification of the hadronic molecules which seem to be deuteron-like structure. In particular, we propose a binding mechanism in which One Boson Exchange Potential plus Yukawa…
The iterative perturbation theory of the dynamical mean field theory is generalized to arbitrary electron occupation in case of multi-orbital Hubbard bands. We present numerical results of doubly degenerate Eg bands in a simple cubic…
In the process of interatomic Coulombic electron capture, an incident free electron is captured at an atomic center $A$ and the transition energy is transferred radiationlessly over a rather large distance to a neighboring atom $B$ of…
Calculation of the differential cross section for the dielectronic recombination with two-electron uranium within the framework of QED is presented. The polarization of the emitted photon is investigated. The contributions of the Breit…
Analytical solutions of the Schrodinger equation are obtained for some diatomic molecular potentials with any angular momentum. The energy eigenvalues and wave functions are calculated exactly. The asymptotic form of the equation is also…
Several prominent proposals have suggested that spins of localized electrons could serve as quantum computer qubits. The exchange interaction has been invoked as a means of implementing two qubit gates. In this paper, we analyze the…
Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a…