Kavli Affiliate: Jeffrey B. Neaton
| First 5 Authors: Stephen E. Gant, Stephen E. Gant, , ,
| Summary:
We introduce an automated workflow for generating non-empirical
Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH)
functionals. WOT-SRSH functionals have been shown to yield highly accurate
fundamental band gaps, band structures, and optical spectra for bulk and 2D
semiconductors and insulators. Our workflow automatically and efficiently
determines the WOT-SRSH functional parameters for a given crystal structure and
composition, approximately enforcing the correct screened long-range Coulomb
interaction and an ionization potential ansatz. In contrast to previous manual
tuning approaches, our tuning procedure relies on a new search algorithm that
only requires a few hybrid functional calculations with minimal user input. We
demonstrate our workflow on 23 previously studied semiconductors and
insulators, reporting the same high level of accuracy. By automating the tuning
process and improving its computational efficiency, the approach outlined here
enables applications of the WOT-SRSH functional to compute spectroscopic and
optoelectronic properties for a wide range of materials.
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