A NOVEL SIMULATION-MODEL FOR 3-BODY DISPERSION INTERACTIONS

We present a novel molecular dynamics simulation technique, which acco unts for both two- and three-body dispersion interactions. This techni que is a unified approach of molecular dynamics and quantum mechanical variational methods, in the spirit of the Car-Parrinello method (1985 Phys. Rev. Lett. 55 2471). We use a highly simplified model for the e lectronic structure of the atoms, which is, nevertheless, sufficient t o correctly reproduce the London two-body, and the Axilrod-Teller thre e-body dispersion forces in an appropriate limit. The advantage of thi s new method is that it allows for a consistent treatment of both disp ersion damping and periodic boundary conditions at the pair and three- body levels.