Abstract
We have examined two criteria for determining the exchange parameter which occurs in the local-statistical-exchange approximation, an approximation widely used in energy-band and molecular calculations. These criteria are (i) adjustment of the statistical total energy to the Hartree-Fock total energy, leading to , and (ii) satisfaction of the virial theorem, leading to . We have calculated the values of the parameter corresponding to these two criteria for the neutral atoms H through Nb, and compared them with the values corresponding to the Hartree-Fock total-energy minimization criterion employed earlier by Kmetko and Wood. While the last-mentioned criterion leads to values which show large fluctuations across the periodic table as a function of , the values obtained by either of the two criteria used in this paper show a systematic variation as a function of , reflecting the shell structure of the atoms, and varying linearly with within the range of for which a particular atomic subshell is being filled.
- Received 17 December 1970
DOI:https://doi.org/10.1103/PhysRevB.5.2466
©1972 American Physical Society