@article{9847dcda55e74aac9b3c7b84ea01a5ff,
title = "Virial theorem in the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies",
abstract = "A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach, the contribution for the correlation-kinetic energy (Tc) is computed using the density-functional theory virial relation. Based on our calculations, it is shown that the conventional approach where atomic energies are computed using only the noninteracting part of the kinetic energy might be in error by hundreds of kJ/mol.",
author = "Rodr{\'i}guez, {Juan I.} and Ayers, {Paul W.} and G{\"o}tz, {Andreas W.} and Castillo-Alvarado, {F. L.}",
note = "Funding Information: J.I.R. gratefully acknowledges the Vrije Universiteit Amsterdam theoretical chemistry group and all SCM people for hosting him during the development of this work and for sharing their computer facilities. J.I.R. also thanks Miss Silvia Dimitrova for her insightful discussions and for THDs. J.I.R. and P.W.A. acknowledge research support from NSERC and insightful and encouraging discussions with Richard Bader. A.W.G. would like to thank Professor L. Visscher for generous support and is grateful for funding by NWO in the form of a VICI grant for L. Visscher.",
year = "2009",
doi = "10.1063/1.3160670",
language = "Ingl{\'e}s",
volume = "131",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
number = "2",
}