Abstract
Semiclassical neutral atom theory is an important constraint of the state-of-the-art development of exchange-correlation functionals for solid-state physics. Based on this theory, we construct a screened range-separated hybrid functional for strongly bound bulk solids, which also satisfies the accurate linear response of the local density approximation. The constructed functional shows remarkable performance and is competitive with other popular screened hybrids. Our comprehensive assessment of the constructed screened hybrid for the general purpose solid-state structural properties, structural phase transition, prototypical ferroelectric properties, band gaps, and optical absorption spectra is showing its accuracy for the diverse nature of solid-state properties. Moreover, when applied to general purpose chemical applications, the constructed functional is also reasonably accurate and competitive. Accurate screened hybrids based on semiclassical neutral atom theory are appealing for various solid-state and material science applications and are also attractive for the development of the dielectric-dependent hybrids for interfaces and surfaces.
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