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.
Iannuzziet al., The CP2K program package made simple,J
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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.