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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A finite-displacement workflow is established to isolate numerical artifacts causing imaginary phonon modes in MOF-5 and to analyze remaining modes via mapping and Monte Carlo distortions for dynamical stability assessment.
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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.