Year: 2025
Type: preprint
Abstract: We study energy minimization problems in quantum chemistry through the lens of computational algebraic geometry. We focus on minimizing the Rayleigh quotient of a Hamiltonian over a tensor train variety. The complex critical points of this problem approximate eigenstates of the quantum system, with the global minimum approximating the ground state. We call the number of critical points the Rayleigh-Ritz degree. We first study the Rayleigh-Ritz degree and introduce the Rayleigh-Ritz discriminant, which describes Hamiltonians that lead to a deficient number of critical points. We then specialize this framework to tensor train varieties: we identify instances when they are Segre products of projective spaces, report what we know about their defining ideals, and present a birational parametrization from products of Grassmannians. We use homotopy continuation to compute all critical points of this optimization problem over various tensor train and determinantal varieties. Finally, we use these results to benchmark state-of-the-art methods, the Alternating Linear Scheme and Density Matrix Renormalization Group.
Source: arXiv (Cornell University)
Authors: Borovik, Viktoriia, Friedman, Hannah, Hoşten, Serkan, Pfeffer, Max
Institution: Max Planck Institute for Mathematics in the Sciences
Subfield: Computational Mathematics
Field: Mathematics
Domain: Physical Sciences
Open Access status: green
Funder: European Commission
Award: G8284209191
OpenAlex ID: W7111369954
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