✦ LIBER ✦

An information-theoretical estimate of the exchange parameter in Xα theory

✍ Scribed by K.B.K. Raju; P.S.V. Nair; K.D. Sen

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 297 KB
Volume: 170
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)87094-8

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✦ Synopsis

Using an information-theoretical measure due to Kullback and Leibler, we have determined the exchange factor a in the selfinteraction-corrected modification of the Slater Xru theory for the atoms Li-Ar. Significantly, the information measure based on the Hartree one-electron density as a prior distribution function leads to values of a which are similar to the set of values determined previously using the criterion of making the statistical total energy equal to the Hartree-Fock total energy.

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