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- W4383472945 abstract "In this article, we demonstrate the restricted Hartree-Fock electronic structure computation of the molecule $H_3^+$ through computational algebra. We approximate the Hartree-Fock total energy by a polynomial composed of LCAO coefficients and atomic distances so that the minimum is determined by a set of polynomial equations. We get the roots of this set of equations through the techniques of computational algebraic geometry, namely, the Grobner basis and primary ideal decomposition. This treatment enables us to describe the electronic structures as algebraic varieties in terms of polynomials." @default.
- W4383472945 created "2023-07-07" @default.
- W4383472945 creator A5004608785 @default.
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- W4383472945 date "2023-07-05" @default.
- W4383472945 modified "2023-10-18" @default.
- W4383472945 title "Molecular Algebraic Geometry: Electronic Structure of H$_3^+$ as Algebraic Variety" @default.
- W4383472945 doi "https://doi.org/10.48550/arxiv.2307.02145" @default.
- W4383472945 hasPublicationYear "2023" @default.
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