A quantum Monte Carlo approach to van der Waals interactions

Although the precise knowledge of van der Waals interactions is crucial for understanding bonding in weakly-bonded layered compounds, there is little quantitative information from either experiments or simulations. We propose to use Diffusion Monte Carlo (DMC) to calculate the strength of interlayer interactions in these materials. The method is widely used to derive the electronic wave function of a molecule or solid subject only to the fixed node approximation, fully accounting for quantum mechanical effects, including van der Waals interactions.