Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators

[PDF] chemrxiv.org

Efficient Method for Twist-Averaged Coupled Cluster Calculation of Gap Energy: Bulk Study of Stannic Oxide

MS Tameh, WL Gladfelter, JD Goodpaster - 2023 - chemrxiv.org
We study gap energy of the semiconducting oxide SnO2 through ab-initio calculations. DFT
and coupled cluster calculations are presented and discussed. In this work, we emphasize …
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