Teaming up with the Crystal developers:
We have developed composite electronic structure methods that are seamlessly applicable to Metals, Oxides, Layered Materials, Hybrid Inorganic Organic Materials, as well as Molecular Crystals and Biological Materials.
The range of applicability compared to our already successful hierarchy of simplified electronic structure methods (sHF-3c, PBEh-3c, and HSE-3c) is thus extended substantially. We recommend our new schemes (HFsol-3c, PBEhsol-3c, HSEsol-3c) as cost efficient, general purpose electronic structure methods that are well suited for a broad range of applications in solid state chemistry and physics. Details can be found in our Communication J. Chem. Phys. 115, 121101 (2019).
Extending composite electronic structure methods
