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

Ghosh, Arghya (2023) Simple and effective screening parameter for range-separated dielectric-dependent hybrids. Physical Review B, 108 (4). 045101. ISSN 1098-0121

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Abstract

A simple effective screening parameter for the screened range-separated exchange-correlation hybrid functional 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 and 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, and geometries of bulk solids (equilibrium lattice constants and bulk moduli) from the constructed DDH.

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IITH Creators:

IITH Creators	ORCiD

Item Type:

Article

Uncontrolled Keywords:

Chemical industry; Density functional theory; Energy gap; Equilibrium constants; Hybrid materials; Ionization potential; Lattice constants; Monomers; Optical properties; Chemical industry; Density functional theory; Energy gap; Equilibrium constants; Hybrid materials; Ionization potential; Lattice constants; Monomers; Optical properties; Dielectric materials

Subjects:

Electrical Engineering > Electrical and Electronic
Physics

Divisions:

Department of Physics

Depositing User:

Mr Nigam Prasad Bisoyi

Date Deposited:

10 Jan 2024 11:48

Last Modified:

10 Jan 2024 11:48

URI:

http://raiithold.iith.ac.in/id/eprint/11789