Recommendation of Orbitals for G0W0 Calculations on Molecules and Crystals.
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DOI: 10.1021/acs.jctc.2c00242
Abstract: The many-body GW approximation, especially the G0W0 method, has been widely used for condensed matter and molecules to calculate quasiparticle energies for ionization, electron attachment, and band gaps. Because G0W0 calculations are well-known to have… read more here.
Keywords: band; hybrid functionals; g0w0 calculations; band gaps ... See more keywords