MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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HSE06 calculations of Cu defects in silicon propose a Cu_i4V complex to resolve discrepancies in the Cu_PL defect's transition levels and formation mechanism.
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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.
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Hybrid functional calculation of electrical activity and complexing mechanism of Cu-related defects
HSE06 calculations of Cu defects in silicon propose a Cu_i4V complex to resolve discrepancies in the Cu_PL defect's transition levels and formation mechanism.