- Mikko's summary -
* New hybrid functional benchmarked, aims to reproduce both ground- and excited state properties within a fully ab initio framework.
* A well-written introductory part, with review of the standard LDA/GGA gap problem, how the fraction 'alpha' in the hybrid calculation scheme relates to macroscopic dielectric constant, and what approaches have been used for alpha.
* Detailed, useful computational methodology part with discussions on codes and chosen parameters.
* The new approach is tested on wide-gap oxide semiconductors that have current or future technological impact (e.g. in photovoltaics and catalysis): ZnO, TiO2, ZrO2 and WO2.
* The paper essentially addresses the question of how to tune hybrid functional scheme to be a more applicable tool that can handle in a reliable way both energetics and electronic (ground and excited state) properties.
Read the paper: