2010/07/10 by A. I. Panin, Andrej I. Panin, Panin, Andrej I.
Chemistry · Mathematics · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Algebra over a field #Algebra representation #Cellular algebra #Clifford algebra #Commutative algebra #Commutative property #Fock space #Inorganic and Organometallic Chemistry #Mathematical analysis #Mathematics #Molecular spectroscopy and chirality #Physics #Polynomial #Pure mathematics #Quadratic algebra #Quantum mechanics #Quotient #Wave function #math-ph #math.MP #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.1007.1736
30 pages, 3 figures, 3 tables
openalex publication_date 2010/07/10 · arxiv created 2010/07/15 · arxiv updated 2010/07/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04
This work completes the construction of purely algebraic version of the theory of non-linear quantum chemistry methods. It is shown that at the heart of these methods there lie certain algebras close in their definition to the well-known Clifford algebra but quite different in their properties. The most important for quantum chemistry property of these algebras is the following : for a fixed number of electrons the corresponding sector of the Fock space becomes a commutative algebra and its ideals are determined by the order of excitations from the Hartree-Fock reference state. Quotients of this algebra can also be endowed with commutative algebra structures and quotient Schrödinger equations are exactly the couple cluster type equations. Possible computer implementation of multiplication in the aforementioned algebras is described. Quality of different polynomial approximations of configuration interaction wave functions is illustrated with concrete examples. Embedding of algebras of infinitely separated subsystems in algebra of the united system is discussed