Differentiating a conformally mapped contour integral gives fast, accurate gradients of matrix functions, applied here to free-energy saddle searches for defects in silicon.
Thermodynamic Limit of the Transition Rate of a Crystalline Defect
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Fast automatically differentiable matrix functions and applications in molecular simulations
Differentiating a conformally mapped contour integral gives fast, accurate gradients of matrix functions, applied here to free-energy saddle searches for defects in silicon.