Colour me shocked: Exact Molecular Hessians from local MLIPs in O(N) time using sparse differentiation!

Luca Thiede, Andreas Burger, Alán Aspuru-Guzik

The Hessian of the energy with respect to the nuclear positions is indispensable in atomistic modelling. However, constructing this matrix requires $O(N)$ Hessian vector products,…