Screened electrostatically embedded many-body method

Jeremy O.B. Tempkin, Hannah R. Leverentz, Bo Wang, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


The electrostatically embedded many-body (EE-MB) method has been very successful for calculating energies of molecular clusters. Here, we introduce screened charges in the EE-MB method and evaluate the accuracy of the resulting method for calculating the binding energy for five water hexamers. The screened EE-MB method shows dramatic improvement over the unscreened method. The mean unsigned deviation of the screened EE-MB binding energies relative to unfragmented calculations on the entire cluster is 0.60 kcal/mol at the pairwise additive (PA) level of approximation and 0.24 kcal/mol at the three-body (3B) level, as compared to mean unsigned deviations of 1.32 (PA) and 0.54 (3B) kcal/mol with unscreened charges. The mean unsigned percentage deviations with screened embedding are only 1.1% (PA) and 0.5% (3B). The high accuracy obtained with the very affordable and quadratically scaling PA method is very encouraging and opens the door to more accurate simulations on complex systems.

Original languageEnglish (US)
Pages (from-to)2141-2144
Number of pages4
JournalJournal of Physical Chemistry Letters
Issue number17
StatePublished - Sep 1 2011


  • Macromolecules
  • Soft Matter


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