Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density
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c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
متن کاملBonding indicators from electron pair density functionals.
The bonding analysis of a chemical system is usually based on some descriptors. Distinct approaches are used to generate the bonding descriptors, whereby the usefulness of a particular approach is emphasized by the desire to yield a description consistent with the examined effects. Thus, whereas the bond path from the electron density gradient field yields the connectivity of the atomic fragmen...
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ژورنال
عنوان ژورنال: Journal of Physics B: Atomic, Molecular and Optical Physics
سال: 2017
ISSN: 0953-4075,1361-6455
DOI: 10.1088/1361-6455/aa95b1