From the Schrödinger equation to crystal structure and biomolecular predictions

In 1928, Dirac correctly foresaw that the main future goal of physics is finding approximate methods for solving Schrödinger's equation. The current status of first-principles quantum mechanical methods applied to the modelling of interactions between molecules will be presented, with particular emphasis on symmetry-adapted perturbation theory. However, to model condensed matter, including biosystems, one has to fit ab initio data by simple functions of interatomic separations called force fields. A machine-learning program called autoPES performs such fits purely automatically, opening new avenues for investigating condensed phases. Applications for predicting crystal structures will be presented.