Research project: Skylaris: Development of computational chemistry methods and software
Properties and processes of materials can be predicted with accuracy using simulations based on “first principles” quantum mechanics with methods such as Density Functional Theory (DFT). However, these simulations are computationally very demanding with a computational effort that scales with the third power in the number of atoms.To overcome this limitation, we are developing reformulations of quantum theory that lead to methods with lower computational scaling which is asymptotically linear with the number of atoms.
