Maximum Probability Domains
Guillaume Acke, Benoı̂t Braı̈da, Patrick Bultinck, Ángel Martín Pendás · Ghent University Academic Bibliography (Ghent University) · 2015
One of these novel approaches is the use of maximum probability domains (MPDs) [1][2]. This method statistically localizes electrons in domains, by determining those regions of 3D space for which the probability of finding a given number of electrons is maximal. This method has successfully been applied to interpret covalent and ionic bonding [3] [4]. However, MPDs have not yet been characterized by other chemical descriptors, which leaves their links with other conceptual quantities ill described. Furthermore, MPDs obtained from current implementations suffer from numerical inaccuracy, which clouds their properties [5].