2022
DOI: 10.9734/ajr2p/2022/v6i4126
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Ab-initio Quantum Chemistry Through Computer Algebra

Abstract: In this article, we demonstrate the first-principles computation of quantum chemistry through symbolic computation, using computational algebraic geometry. We generate symbolic formulas of one- and twoelectron 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. Thereby polynomials are converted into the Gronber basis; and it is deco… Show more

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“…The authors of the present article have developed a method of quantum simulation of materials, wherein numeric, symbolic, and quantum algorithms are employed [1,2,3,4]. This approach uses the following steps.…”
Section: Introductionmentioning
confidence: 99%
“…The authors of the present article have developed a method of quantum simulation of materials, wherein numeric, symbolic, and quantum algorithms are employed [1,2,3,4]. This approach uses the following steps.…”
Section: Introductionmentioning
confidence: 99%