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math.NA2026
A Second-Order Method for Locating Critical Points of Prescribed Index on Energy Landscapes
Qiang Du, Baoming Shi
Exploring high dimensional energy landscape is a challenging problem in many applications where both ground states and transition states offer important information about the under…
math.NA2026
Convergence Analysis of the Discrete Constrained Saddle Dynamics and Their Momentum Variants
Qiang Du, Baoming Shi
We study the discrete constrained saddle dynamics and their momentum variants for locating saddle points on manifolds. Under the assumption of exact unstable eigenvectors, we estab…
math.NA2026
A Derivative-Free Saddle-search Algorithm With Linear Convergence Rate
Qiang Du, Baoming Shi, Lei Zhang +1
We propose a derivative-free saddle-search algorithm designed to locate transition states using only function evaluations. The algorithm employs a nested architecture consisting of…