TF1 - Development of First-Principles Force Fields for Molecular Dynamics and Quantum-Monte-Carlo Simulations

Molecular dynamics (MD) and Monte Carlo (MC) simulations of complex materials require the development of sophisticated model potentials (force fields). The accuracy of the MC and MD simulations is strongly dependent upon that of the force field. The aim of Task Group 1 of MOLIM is to develop and apply accurate first-principles force fields, using the information from high-level electronic structure computations on realistic molecular models of the target material, and exploiting novel partition schemes of the different energy contributions.
The emphasis of TF1 is on intermolecular interactions at the interface with fluids and solid surfaces, solid potentials, and the interaction between molecules. The development of many-body term potentials would be inspected. The refinement of existing force fields with respect to a limited number of ab-initio points would also be considered.
The quality of the force fields will be analyzed by applying them in MD and MC simulations as well as in the determination of rovibrational spectra.

Leader: Céline Leonard

Co-leader: Ricardo Fernández-Perea

TF1 MOLIM Members

TF1 associated members