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Comment on “Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds” [J. Chem. Phys. 132, 164101 (2010)]

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Published in Journal of Chemical Physics. 2011, vol. 135, no. 2, p. 027101
Abstract Several assertions which are incorrect or might be misleadingly interpreted as well as omissions of issues concerning the non-additive kinetic energy potential made by Fux et al. are analyzed. They concern issues of great importance for any computational method based on the orbital-free embedding theory: evaluation of the total energy, approximating the non-additive kinetic potential, exact properties of non-additive kinetic energy potential. In a nutshell, the authors do not distinguish between two different quantities: the functional, i.e., the correspondence assigning the non-additive kinetic potential to a pair of electron densities and the function (the potential itself).
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Research group Groupe Wesolowski
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WESOLOWSKI, Tomasz Adam. Comment on “Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds” [J. Chem. Phys. 132, 164101 (2010)]. In: Journal of Chemical Physics, 2011, vol. 135, n° 2, p. 027101. https://archive-ouverte.unige.ch/unige:16763

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Deposited on : 2011-08-08

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