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Maximum probability domains for the analysis of the microscopic structure of liquids | | Federica Agostini
; Giovanni Ciccotti
; Andreas Savin
; Rodolphe Vuilleumier
; | | Date: |
7 Sep 2014 | | Abstract: | We introduce the concept of maximum probability domains, developed in the
context of the analysis of electronic densities, in the study of the
microscopic spatial structures of liquids. The idea of locating a particle in a
three dimensional region, by determining the domain where the probability of
finding that, and only that, particle is maximum, gives an interesting
characterisation of the local structure of the liquid. The optimisation
procedure, required for the search of the domain of maximum probability, is
carried out by the implementation of the level set method. Some results for few
case studies are presented. In particular by looking at liquid water at
different densities or at the solvation shells of Na$^+$ always in liquid
water. | | Source: | arXiv, 1409.2107 | | Services: | Forum | Review | PDF | Favorites | |
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