Our research focuses on the development and application of multiscale molecular simulations methods for soft-condensed-matter materials. Current activities revolve around the development of computational high-throughput screening methods from molecular dynamics, aimed at the generation of large databases of free energies. Interfaces with recent machine-learning architectures help streamline and accelerate the process. Further activities aim at improving dynamical properties of coarse-grained models.

Many-body van der Waals without electron density

We implement a DFT-based many-body van der Waals interaction without the underlying electron density. The density is instead evaluated from a purely classical Voronoi partitioning of Gaussian-based atomic densities. By coupling it with atomic multipoles, we illustrate novel means to efficiently estimate dispersion and electrostatic interactions with little parametrization effort.

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