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Computational Algebraic Geometry and Quantum Mechanics: An Initiative toward Post-Contemporary Quantum Chemistry
[post]

2019
unpublished

A new framework in quantum chemistry has been proposed recently ("An approach to first principles electronic structure calculation by symbolic-numeric computation" by A. Kikuchi). It is based on the modern technique of computational algebraic geometry, viz. the symbolic computation of polynomial systems. Although this framework belongs to molecular orbital theory, it fully adopts the symbolic method. The analytic integrals in the secular equations are approximated by the polynomials. The

doi:10.31219/osf.io/6zsxw
fatcat:zp5h25a6rzekzose37kwcdeufe