Global optimization of atomic clusters via physically constrained tensor train decomposition (opens in new tab)

Author(s): Konstantin Sozykin, Nikita Rybin, Andrei Chertkov, Anh-Huy Phan, Ivan Oseledets, Alexander Shapeev, Ivan Novikov, and Gleb RyzhakovThe global optimization of atomic clusters represents a fundamental challenge in computational chemistry and materials science due to the exponential growth of local minima with system size (i.e., the curse of dimensionality). We introduce a framework that overcomes this limitation by exploiting the…[Phys. Rev. B 113, 224111] Published Mon Jun 22, 2026