Maximum probability domains for the analysis of the microscopic structure of liquids.

摘要: We introduce the concept of maximum probability domains (MPDs), developed in context analysis electronic densities, study microscopic spatial structures liquids. The idea locating a particle three dimensional region, by determining domain where finding that, and only is maximum, gives an interesting characterization local structure liquid. optimization procedure, required for search probability, carried out implementation level set method. Results couple case studies are presented, to illustrate liquid water at ambient conditions upon increasing pressure from point view MPDs compare information encoded solvation shells sodium with, once again, that extracted MPDs.