On the Coupled Cluster Doubles Truncation Variety of Four Electrons

We extend recent algebro-geometric results for coupled cluster theory of quantum many-body systems to the truncation varieties arising from the doubles approximation (CCD), focusing on the first genuinely nonlinear doubles regime of four electrons. Since this doubles truncation variety does not coincide with previously studied varieties, we initiate a systematic investigation of its basic algebro-geometric invariants. Combining theoretical and numerical results, we show that for $4$ electrons on $n\leq 12$ orbitals, the CCD truncation variety is a complete intersection of degree $2^{\binom{n-4}{4}}$. Using representation-theoretic arguments, we uncover a Pfaffian structure governing the quadratic relations that define the truncation variety for any $n$, and show that an exact tensor product factorization holds in a distinguished limit of disconnected doubles. We connect these structural results to the computation of the beryllium insertion into molecular hydrogen ({Be$\cdots$H$_2$ $\to$ H--Be--H}), a small but challenging bond formation process where multiconfigurational effects become pronounced.

Source: arXiv:2602.16580v1 - http://arxiv.org/abs/2602.16580v1 PDF: https://arxiv.org/pdf/2602.16580v1 Original Link: http://arxiv.org/abs/2602.16580v1