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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DFT predicts phase transitions in BaSnF4 at 10 GPa and 32 GPa; the first is confirmed experimentally while the second is supported by indirect signatures.
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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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Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4
DFT predicts phase transitions in BaSnF4 at 10 GPa and 32 GPa; the first is confirmed experimentally while the second is supported by indirect signatures.