Local scaling transformation function and atomic shell structure in density functional theory
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The method of local scaling transformation in density functional theory calculates a transformation function (TRF) in order to generate an optimized atomic N-electron wave function from a trial density and a reference density/wave function. The TRFsf(r) for several atomic systems are studied and it is observed that the number of minima in df(r)/dr equals the number of atomic shells, except whenρ=ρ0 andf=r.
B M Deb1 2 Bijoy Kr Dey1
Volume 96, 2022
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