Hybrid functionals such as HSE06 can now be used in SIESTA for large systems, yielding band gaps that match G0W0 and experiment better than PBE while remaining computationally tractable.
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Implementation of the hybrid exchange-correlation functionals in the SIESTA code
Hybrid functionals such as HSE06 can now be used in SIESTA for large systems, yielding band gaps that match G0W0 and experiment better than PBE while remaining computationally tractable.