May 1, 2004
Book Chapter

Intermolecular Interactions and Cooperative Effects from Electronic Structure Calculations: An Effective Means for Developing Interaction Potentials for Condensed Phase Simulations

Abstract

The modeling of the macroscopic properties of homogeneous and inhomogeneous systems via atomistic simulations such as molecular dynamics (MD) or Monte Carlo (MC) techniques is based on the accurate description of the relevant solvent-solute and solvent-solvent intermolecular interactions. The total energy (U) of an n-body molecular system can be formally written as [1,2,3]

Revised: August 31, 2011 | Published: May 1, 2004

Citation

Xantheas S.S. 2004. Intermolecular Interactions and Cooperative Effects from Electronic Structure Calculations: An Effective Means for Developing Interaction Potentials for Condensed Phase Simulations. In Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations: Proceedings of the NATO Advanced Study Institute, September 6-15, 2002, Rhodes, Greece, edited by J Samios and VA Durov. 1-15. Dordrecht:Springer. PNNL-SA-43747.