Polynomial approximations of electronic wave functions

DOI10.1007/S10910-011-9846-ZzbMATH Open1447.81197arXiv1007.1736OpenAlexW1973962442MaRDI QIDQ645167FDOQ645167

Authors: A. I. Panin 

Publication date: 8 November 2011

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

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

Full work available at URL: https://arxiv.org/abs/1007.1736

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zbMATH Keywords

Fock space81R15rasnon-linear wave function based methods

Mathematics Subject Classification ID

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)

Cites Work

• The algorithm design manual
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• Coherent state approach to electron nuclear dynamics with an antisymmetrized geminal power state
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Cited In (5)

• Verification of the cross 3D algorithm on quantum chemistry data
• Approximating a wavefunction as an unconstrained sum of Slater determinants
• Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations
• Independent-cluster parametrizations of wave functions in model field theories. II: Classical mappings and their algebraic structure
• Polynomial form of the Stueckelberg model

Uses Software

• Stony Brook
• CFOUR

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