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arXiv · 2308.05258

Algebraic Varieties in Quantum Chemistry

Fabian Faulstich·Bernd Sturmfels·Svala Sverrisdóttir
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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.

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Fabian Faulstich, Bernd Sturmfels, Svala Sverrisdóttir. 2023-08-09. Algebraic Varieties in Quantum Chemistry. https://arxiv.org/abs/2308.05258

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