How to Calculate Condensed Matter Electronic Structure Based on Multi-Electron Atom Semi-Classical Model

Abstract

Atoms are proved to be semi-classical electronic systems in the sense of closeness of their exact quantum electron energy spectrum with that calculated within semi-classical approximation. Introduced semi-classical model of atom represents the wave functions of bounded in atom electrons in form of hydrogen-like atomic orbitals with explicitly defined effective charge numbers. The hydrogen-like electron orbitals of constituting condensed matter atoms are used to calculate the matrix elements of the secular equation determining the condensed matter electronic structure in the linear-combination-of-atomic-orbitals (LCAO) approach. Preliminary test calculations are conducted for boron B atom and diboron B2 molecule electron systems.

Construction of semiclassical interatomic B–B pair potential to characterize all-boron nanomaterials

“…Recently, it has been demonstrated [54,55] that electronic structure of any bounded system of atoms-molecules, clusters or even condensed matter-with a good accuracy can be calculated within the semiclassical approximation expressing electric SCF (Self Consistent Field) affecting atomic electrons by Coulomb-like (pseudo) potentials. Based on electric charge density and electric field potential radial distributions in constituent atoms obtained in this way, one can construct semiclassical interatomic pair potentials needed for calculating the important physical characteristics of any bounded system of atoms.…”