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arXiv · 2407.03731

Parameterizing Intersecting Surfaces via Invariants

Timon S. Gutleb·Rhyan Barrett·Julia Westermayr·Christoph Ortner
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Abstract

We introduce and analyze numerical companion matrix methods for the reconstruction of hypersurfaces with crossings from smooth interpolants given unordered or, without loss of generality, value-sorted data. The problem is motivated by the desire to machine learn potential energy surfaces arising in molecular excited state computational chemistry applications. We present simplified models which reproduce the analytically predicted convergence and stability behaviors as well as two application-oriented numerical experiments: the electronic excited states of Graphene featuring Dirac conical cusps and energy surfaces corresponding to a sulfur dioxide ($SO_2$) molecule in different configurations.

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Timon S. Gutleb, Rhyan Barrett, Julia Westermayr, Christoph Ortner. 2024-07-04. Parameterizing Intersecting Surfaces via Invariants. https://arxiv.org/abs/2407.03731

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