Advanced potential energy surfaces for condensed phase simulation

Omar Demerdash, Eng Hui Yap, Teresa Head-Gordon

Research output: Contribution to journalArticlepeer-review

60 Scopus citations


Computational modeling at the atomistic and mesoscopic levels has undergone dramatic development in the past 10 years to meet the challenge of adequately accounting for the many-body nature of intermolecular interactions. At the heart of this challenge is the ability to identify the strengths and specific limitations of pairwise-additive interactions, to improve classical models to explicitly account for many-body effects, and consequently to enhance their ability to describe a wider range of reference data and build confidence in their predictive capacity. However, the corresponding computational cost of these advanced classical models increases significantly enough that statistical convergence of condensed phase observables becomes more difficult to achieve. Here we review a hierarchy of potential energy surface models used in molecular simulations for systems with many degrees of freedom that best meet the trade-off between accuracy and computational speed in order to define a sweet spot for a given scientific problem of interest.

Original languageEnglish (US)
Pages (from-to)149-174
Number of pages26
JournalAnnual Review of Physical Chemistry
StatePublished - 2014
Externally publishedYes


  • Poisson-Boltzmann
  • electrostatics
  • empirical force field
  • many-body interactions
  • polarization

ASJC Scopus subject areas

  • General Chemistry
  • Physical and Theoretical Chemistry


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