MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
First-principles calculations for defects and impurities: Applications to III-nitrides,
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DFT calculations show that specific transition-metal substitutions in Ga2O2 monolayers enable selective room-temperature gas sensing or permanent scavenging for NO, NO2, CO, CO2, and O2.
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Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.