✦ LIBER ✦

Further evidence of the conjoint correction to the local kinetic and exchange energy density functionals

✍ Scribed by P. Fuentealba; O. Reyes

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 244 KB
Volume: 232
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01321-l

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✦ Synopsis

Further evidence is shown that a kinetic energy functional can be used as an exchange energy functional and, conversely, exchange used as a kinetic energy functional, with a proper transformation of energy as a functional of the density. We have used functionals with two adjustable parameters to determine the kinetic and exchange energies of the atoms from He to Ar and some diatomic molecules. The results fit the Hartree-Fock energies with remarkable accuracy.

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