TAO-DFT fictitious temperature made simple.

Over the past few years, thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, , 2012, , 154104] has been proved to be an efficient electronic structure method for investigating the ground-state properties of large electronic systems with strong static correlation effects.

Electronic properties of the coronene series from thermally-assisted-occupation density functional theory.

To fully utilize the great potential of graphene in electronics, a comprehensive understanding of the electronic properties of finite-size graphene flakes is essential. While the coronene series with fused benzene rings at each side (designated as -coronenes) are possible structures for opening a band gap in graphene, their electronic properties are not yet fully understood. Nevertheless, because of their radical character, it remains very difficult to reliably predict the electronic properties of the larger -coronenes with conventional computational approaches.