Ab-initio quantum chemistry through computer algebra -- a challenge beyond Born-Oppenheimer theory
Ichio Kikuchi, Akihito Kikuchi · 2022
In this article, we demonstrate the first-principles computation of quantum chemistry through symbolic computation, using computational algebraic geometry. We have developed a Python program that generates symbolic formulas of one- and two-electron integrals. The approximations of those integrals by multivariate polynomials yield the set of equations required by quantum chemistry. We solve these equations in hybrid ways where numeric and symbolic computations are intertwined. We discuss the possibility of the extension of our scheme to treat the models beyond the Born-Oppenheimer approximation.