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Title

Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory

Authors
Grigorov, Martin G.
Tronchet, Jean M.J.
Published in International Journal of Quantum Chemistry. 1997, vol. 61, no. 3, p. 551-562
Abstract The purpose of the present work was to develop a method allowing one to extract the information needed for the construction of the internal chemical hardness tensor at the molecular orbital level from standard density functional calculations. This method is based on the Janak theorem and on the extension of the Slater transition-state concept. A detailed discussion of the current ideas about the validity of the Janak theorem is presented as well as of the established relations of this subject with the ensemble V-representability problem. The internal chemical hardness tensor has been obtained for water molecule as an example system. Its structure is consistent with the criteria for the internal molecular stability.
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Research group Groupe Weber
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GRIGOROV, Martin G. et al. Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory. In: International Journal of Quantum Chemistry, 1997, vol. 61, n° 3, p. 551-562. https://archive-ouverte.unige.ch/unige:2800

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Deposited on : 2009-09-21

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