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Local scaling transformation; atomic shell structure; density functional theory

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 Deb^{1 2} Bijoy Kr Dey¹

1. Theoretical Chemistry Group, Department of Chemistry, Panjab University, Chandigarh - 160 014, India
2. the Jawaharlal Nehru Centre for Advanced Scientific Research, Indian Institute of Science Campus, Bangalore - 560 012, India

Published

February 1994

Manuscript received

2 August 1993

Manuscript revised

17 January 1994