Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures

Journal of Computational Chemistry
R Carbó-Dorca, Emili Besalú

Abstract

The so-called holographic electron density theorem (HEDT) is analyzed from an algebraic perspective, and a brief analytical point of view is also given. The connection of the HEDT with quantum similarity measures (QSM) over electronic density functions (DF) is studied using GTO functions, atomic ASA DF, and promolecular ASA DF. Restricted integration of QSM over a box of finite side length is discussed for all this DF. This work emphasizes the geometric aspects of HEDT, but for the sake of completeness, some analytical insight based on a general Taylor series expansion is also given at the end.

References

Apr 8, 1999·Journal of Chemical Information and Computer Sciences·P G Mezey
Oct 16, 1999·Journal of Molecular Graphics & Modelling·X GironésR Carbó-Dorca
Oct 25, 2000·Journal of Chemical Information and Computer Sciences·L Amat, R Carbo-Dorca
Jul 23, 2002·Journal of Chemical Information and Computer Sciences·Xavier GironésRamon Carbó-Dorca
Dec 4, 2003·Journal of Computational Chemistry·Xavier Gironés, Ramon Carbó-Dorca
Apr 14, 2006·The Journal of Physical Chemistry. a·Greet BoonPaul Geerlings
Jul 21, 2006·The Journal of Physical Chemistry. a·Sara JanssensPaul Geerlings
Oct 1, 2008·The Journal of Physical Chemistry. a·Sara JanssensPaul Geerlings

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Citations

Mar 26, 2010·Journal of Computational Chemistry·Ramon Carbó-Dorca, Luz Dary Mercado

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