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Algebraic Varieties in Quantum Chemistry

Algebraic Geometry 2024-04-04 v2 Chemical Physics

Abstract

We develop algebraic geometry for coupled cluster (CC) theory of quantum many-body systems. The high-dimensional eigenvalue problems that encode the electronic Schr\"odinger equation are approximated by a hierarchy of polynomial systems at various levels of truncation. The exponential parametrization of the eigenstates gives rise to truncation varieties. These generalize Grassmannians in their Pl\"ucker embedding. We explain how to derive Hamiltonians, we offer a detailed study of truncation varieties and their CC degrees, and we present the state of the art in solving the CC equations.

Keywords

Cite

@article{arxiv.2308.05258,
  title  = {Algebraic Varieties in Quantum Chemistry},
  author = {Fabian Faulstich and Bernd Sturmfels and Svala Sverrisdóttir},
  journal= {arXiv preprint arXiv:2308.05258},
  year   = {2024}
}

Comments

25 pages, 6 figures

R2 v1 2026-06-28T11:52:21.590Z