Simple and effective screening parameter for range-separated dielectric-dependent hybrids

A simple effective screening parameter for the screened range-separated exchange-correlation hybrid func-tional is constructed from the compressibility sum rule, in the context of the linear-response time-dependent density functional theory. When applied to the dielectric-dependent hybrid (DDH), it becomes remarkably accurate for bulk solids, compared to those obtained from fitting with the model dielectric function or depending on the valence electron density of materials. The present construction of the screening parameter is simple , realistic. The screening parameter developed in this way is physically appealing and practically useful as it is straightforward to obtain using the average of the local Seitz radius over the unit-cell volume of the bulk solid. Furthermore, we have obtained a very good accuracy for energy band gaps, positions of the occupied d bands, ionization potentials, optical properties of semiconductors and insulators , geometries of bulk solids (equilibrium lattice constants and bulk moduli) from the constructed DDH.

Automated summary

A simple and effective screening parameter is constructed for the screened range-separated exchange-correlation hybrid functional based on the compressibility sum rule in the context of linear-response time-dependent density functional theory. When applied to the dielectric-dependent hybrid (DDH), it shows remarkable accuracy for bulk solids compared to parameters obtained from fitting with the model dielectric function or depending on the valence electron density of materials. The screening parameter developed in this study is simple, realistic, and physically appealing, and can be easily obtained using the average of the local Seitz radius over the unit-cell volume of the bulk solid. Furthermore, the constructed DDH demonstrates very good accuracy in energy band gaps, occupied d band positions, ionization potentials, optical properties of semiconductors and insulators, and geometries of bulk solids (equilibrium lattice constants and bulk moduli).