Advanced Low-Scaling Method for Locating Transition States

A new method has been developed for locating saddle points on potential energy surfaces in atomistic simulations using iterative Hessian diagonalization. Our method scales better with respect to system size and converges more reliably than traditional approaches. The method is implemented in a new open-source software package, Sella, which provides a convenient way to use our method in combination with more than 40 electronic structure packages for molecules, solids and other atomic systems.