Intermolecular Interactions and Cooperative Effects from Electronic Structure Calculations: An Effective Means for Developing Interaction Potentials for Condensed Phase Simulations
Book
·
OSTI ID:1024100
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]
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1024100
- Report Number(s):
- PNNL-SA-43747; KC0301020; TRN: US201119%%93
- Resource Relation:
- Related Information: 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, 133:1-15
- Country of Publication:
- United States
- Language:
- English
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