EMP as a similarity measure: A geometric point of view

Abstract:

Soft Coulomb potentials constructed by multiplying the classical potential by a Gaussian function (or a linear combination of them) permit to consider a wide family of distributions which limit with the classical potential when the exponent becomes infinite. Soft Coulomb potentials can be employed as potential operators with first order density functions in order to compute families of soft electrostatic molecular potentials (EMP) for any quantum object. The soft EMP family possesses two interesting computational features: being not only formally equivalent to classical EMP, but finite everywhere, even at the atomic nuclei. The structure of the soft Coulomb operator family yielding soft EMP can be easily related with a quantum similarity integral feature. © 2012 Springer Science+Business Media New York.

Año de publicación:

2013

Keywords:

• Soft EMP origin shift
• Similarity integrals
• Electrostatic molecular potentials (EMP)
• Soft coulomb potentials
• Soft EMP
• Density functions origin shift

Fuente:

scopus