A separable force-matching protocol fits flexible four-site water models to PBE0 reference forces, eliminating linear parameters analytically and producing stable potentials whose radial distributions match benchmarks.
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MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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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Separable Force Matching of PBE0 Hybrid-Functional Reference Forces for Path-Integral Simulations of Liquid Water
A separable force-matching protocol fits flexible four-site water models to PBE0 reference forces, eliminating linear parameters analytically and producing stable potentials whose radial distributions match benchmarks.