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arXiv · 1803.03840

Efficient lattice constants and energy band gaps for condensed systems from a meta-GGA level screened range separated hybrid functional

Subrata Jana·Abhilash Patra·Prasanjit Samal
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Abstract

A meta generalized gradient level screened range-separated hybrid functional is developed for solid-state electronic structure theory. Assessment of the present range-separated hybrid functional for solid-state lattice constants and band gaps indicate that the present functional can be used for describing those properties efficiently in meta-GGA level. Specifically, the performance of the present functional for band gap of solids indicates that the present meta-GGA level screened hybrids functional is quite productive beyond the GGA level. The most appealing feature of the present formalism is that a method has been suggested which is based upon an accurate semilocal functional.

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Subrata Jana, Abhilash Patra, Prasanjit Samal. 2018-03-10. Efficient lattice constants and energy band gaps for condensed systems from a meta-GGA level screened range separated hybrid functional. https://arxiv.org/abs/1803.03840

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