Hirshfeld weight functions

This so-called Hirshfeld scheme is particularly popular within the so-called conceptual density functional theory (DFT) [26,27], The weighting function, which identifies the AIM as one that is most similar to the isolated atom [28], has been shown to be directly derivable from information entropy [6,29-33]. Here again, the atoms do not... 

In the original or regular Hirshfeld definition of the AIM, one dissects the total electron density in atomic densities by application of weight functions w (r) acting on the molecular electron density Pmoi) ") such that an AIM density function is obtained as ... 

Note that the Bader method is similar in philosophy except that there any weight function can be only either exactly one or either exactly zero. In the original Hirshfeld... 

In this work, we use the fractional occupation Hirshfeld-I (FOHI) method, which is an extension of the Hirshfeld-I (HI) method to calculate atomic spin populations. In the original Hirshfeld method [17], a weight function is used to partition the molecular density p(r) into atomic densities Pair)-... 

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