MODELING THE VALENCE ELECTRONIC-STRUCTURE OF THE CORE REGION OF AN ATOM IN A SOLID WITHIN A LOCAL-DENSITY APPROXIMATION PSEUDOPOTENTIAL FRAMEWORK - REINTRODUCTION OF THE FULL NODAL FORM
J. Vackar et A. Simunek, MODELING THE VALENCE ELECTRONIC-STRUCTURE OF THE CORE REGION OF AN ATOM IN A SOLID WITHIN A LOCAL-DENSITY APPROXIMATION PSEUDOPOTENTIAL FRAMEWORK - REINTRODUCTION OF THE FULL NODAL FORM, Journal of physics. Condensed matter, 6(16), 1994, pp. 3025-3030
A method for calculating all-electron wavefunctions within the pseudop
otential framework is presented. The phase-shift technique is used to
construct valence wavefunctions with the proper node structure in a co
re region, matching the self-consistent partial pseudo-charge density
that has been yielded by pseudopotential calculation in a solid. Makin
g use of the total pseudo-charge density and the electrostatic potenti
al of the pseudopotential calculation, the atomic-like all-electron ca
lculation is performed.