Polynomial approximations of electronic wave functions
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Publication:645167
Ideals in associative algebras (16D25) Bergman spaces and Fock spaces (30H20) NLS equations (nonlinear Schrödinger equations) (35Q55) Deformation quantization, star products (53D55) Computational methods for problems pertaining to quantum theory (81-08) Electromagnetic interaction; quantum electrodynamics (81V10) Operator algebra methods applied to problems in quantum theory (81R15)
Abstract: 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 Schr{"o}dinger 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
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Cites work
- scientific article; zbMATH DE number 3941439 (Why is no real title available?)
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- Coherent state approach to electron nuclear dynamics with an antisymmetrized geminal power state
- Computational study of the percolation phenomena in inhomogeneous two- and three-dimensional systems
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Cited in
(5)- Approximating a wavefunction as an unconstrained sum of Slater determinants
- Verification of the cross 3D algorithm on quantum chemistry data
- Independent-cluster parametrizations of wave functions in model field theories. II: Classical mappings and their algebraic structure
- Polynomial form of the Stueckelberg model
- Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations
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