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- W2125696297 abstract "Abstract A rigorous mathematical procedure is proposed in order to employ the variational apparatus in “Quantum theory of atoms in molecules.” This mathematical procedure is free from the previously reported mathematical obstacles. Although it is possible to apply the Schrödinger's variational procedure to derive the putative net zero‐flux condition, no claim has been made to derive the equation of motion (Schrödinger equation) from subsystem variational procedure. In this regard, the problem of admissible and general neighborhoods and their relevance to the subsystem variational procedure has been discussed thoroughly in this article. In the end, a brief discussion has been offered to emphasize the difference between the net and local zero‐flux conditions with particular emphasize on its logical consequences. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008" @default.
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- W2125696297 date "2008-01-01" @default.
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- W2125696297 title "Revisiting the foundations of quantum theory of atoms in molecules (QTAIM): The variational procedure and the zero-flux conditions" @default.
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- W2125696297 doi "https://doi.org/10.1002/qua.21665" @default.
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