Computational Algebraic Geometry and Quantum Mechanics: An Initiative toward Post-Contemporary Quantum Chemistry release_zp5h25a6rzekzose37kwcdeufe

by Ichio Kikuchi, Akihito Kikuchi

Released as a post by Center for Open Science.



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 indeterminate variables of polynomials represent the wave-functions and other parameters for the optimization, such as atomic positions and contraction coefficients of atomic orbitals. Then the symbolic computation digests and decomposes the polynomials into a tame form of the set of equations, to which numerical computations are easily applied. The key technique is Gr\"obner basis theory, by which one can investigate the electronic structure by unraveling the entangled relations of the involved variables. In this article, at first, we demonstrate the featured result of this new theory. Next, we expound the mathematical basics concerning computational algebraic geometry, which are necessitated in our study. We will see how highly abstract ideas of polynomial algebra would be applied to the solution of the definite problems in quantum mechanics. We solve simple problems in ``quantum chemistry in algebraic variety'' by means of algebraic approach. Finally, we review several topics related to polynomial computation, whereby we shall have an outlook for the future direction of the research.
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