NOVEL SIMULATION-MODEL FOR MANY-BODY MULTIPOLE DISPERSION INTERACTIONS

We present a novel simulation technique, within the framework of a mol ecular dynamics simulation, which accounts for both two- and three-bod y dispersion interactions, up to the triple-quadrupole interaction. Th is technique involves a unification of molecular dynamics and quantum- mechanical variational methods, in the spirit of the Car-Parrinello me thod. The advantage of this new method compared to existing techniques for simulating three-body dispersion forces, is that it allows for a consistent treatment of both dispersion damping and periodic boundary conditions at the pair and three-body level. The latter means that it would be possible, for the first time, to include many-body dispersion effects in the simulation of bulk properties of materials, without ma king use of effective pair potentials.