A block-diagonal Hessian plus two Newton-Raphson steps makes subspace harmonic relaxation reproduce (H2O)10 thermodynamics nearly exactly at roughly comparable cost.
Campos-Villalobos , author R
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A computationally efficient subspace harmonic relaxation algorithm for coarse-graining of molecular systems with nearly exact thermodynamic consistency
A block-diagonal Hessian plus two Newton-Raphson steps makes subspace harmonic relaxation reproduce (H2O)10 thermodynamics nearly exactly at roughly comparable cost.