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Scientific article
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Link between the Kinetic- and Exchange-Energy Functionals in the Generalized Gradient Approximation

Published inInternational journal of quantum chemistry, vol. 89, no. 5, p. 441-446
Publication date2002
Abstract

An approximate kinetic-energy functional of the generalized gradient approximation form was derived following the conjointness conjecture of Lee, Lee, and Parr. The functional shares the analytical form of its gradient dependency with the exchange-energy functionals of Becke and Perdew, Burke, and Ernzerhof. The two free parameters of this functional were determined using the exact values of the kinetic energy of He and Xe atoms. A set of 12 closed-shell atoms was used to test the accuracy of the proposed functional and more than 30 others taken from the literature. It is shown that the conjointness conjecture leads to a very good class of kinetic-energy functionals. Moreover, the functional developed in this work is shown to be one of the most accurate despite its simple analytical form.

Keywords
  • Density functional theory
  • Exchange-energy functional
  • Kinetic-energy functional
  • Orbital-free theories
Research group
Citation (ISO format)
TRAN, Fabien, WESOLOWSKI, Tomasz Adam. Link between the Kinetic- and Exchange-Energy Functionals in the Generalized Gradient Approximation. In: International journal of quantum chemistry, 2002, vol. 89, n° 5, p. 441–446. doi: 10.1002/qua.10306
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ISSN of the journal0020-7608
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