Paper detail

Deriving \textit{ab initio} model Hamiltonians for molecular crystals

Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction methods, one can obtain unbiased non-interacting models of such systems from density functional theory, upon which one can base further (many-body) models. We will discuss the utility and advantages of \textit{ab initio} model construction using Wannier orbitals. We will briefly review the approach, and then explain why it is so well suited to molecular crystals in particular. We discuss the \textit{ab initio} construction of both non-interacting and interacting Hamitonians, and highlight recent examples where such first principles models lead to importantly different results than fitted models.