Premium
Comment on “Extending Hirshfeld‐I to bulk and periodic materials”
Author(s) -
Manz Thomas A.
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23191
Subject(s) - iterated function , partition (number theory) , electron density , context (archaeology) , atomic charge , periodic boundary conditions , physics , computational chemistry , electron , statistical physics , chemistry , mathematics , quantum mechanics , mathematical analysis , combinatorics , molecule , boundary value problem , paleontology , biology
In recent years, several methods have been developed that partition the electron density among atoms using spherically symmetric atomic weights. D. E. P. Vanpoucke, P. Bultinck, and I. Van Driessche ( J. Comput. Chem . 2012, doi: 10.1002/jcc.23088) recently reported a periodic implementation of the Hirshfeld‐I method that uses a combination of Becke‐style and uniform integration grids and modified atomic reference densities to compute net atomic charges in periodic materials. Herein, this method is discussed in the context of earlier periodic implementations of the Hirshfeld‐I method, the Iterated Stockholder Atoms method, and the density derived electrostatic and chemical method.