On the approximation of electronic wavefunctions by anisotropic Gauss and Gauss-Hermite functions

DOI10.1007/S00211-016-0856-4zbMATH Open1397.81439arXiv1612.00360OpenAlexW3106537034MaRDI QIDQ2364896FDOQ2364896

Authors: Stephan Scholz, Harry Yserentant 

Publication date: 25 July 2017

Published in: Numerische Mathematik (Search for Journal in Brave)

Abstract: The electronic Schr"odinger equation describes the motion of N electrons under Coulomb interaction forces in a field of clamped nuclei. The solutions of this equation, the electronic wavefunctions, depend on 3N variables, three spatial dimensions for each electron. We study the approximability of these wavefunctions by linear combinations of anisotropic Gauss functions, or more precisely Gauss-Hermite functions, products of polynomials and anisotropic Gauss functions in the narrow sense. We show that the original, singular wavefunctions can up to given accuracy and a negligibly small residual error be approximated with only insignificantly more such terms than their convolution with a Gaussian kernel of sufficiently small width and that basically arbitrary orders of convergence can be reached. This is a fairly surprising result, since it essentially means that by this type of approximation, the intricate hierarchies of non-smooth cusps in electronic wavefunctions have almost no impact on the convergence, once the global structure is resolved.

Full work available at URL: https://arxiv.org/abs/1612.00360

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Mathematics Subject Classification ID

Multidimensional problems (41A63) Schrödinger operator, Schrödinger equation (35J10) Electromagnetic interaction; quantum electrodynamics (81V10)

Cites Work

• On the efficient computation of high-dimensional integrals and the approximation by exponential sums
• Approximation of 1/x by exponential sums in [1, ∞)
• Sharp constants in the Hardy-Rellich inequalities
• Title not available (Why is that?)
• Title not available (Why is that?)
• Approximation by exponential sums revisited
• Tensor spaces and numerical tensor calculus
• Perturbed preconditioned inverse iteration for operator eigenvalue problems with applications to adaptive wavelet discretization
• Regularity and approximability of electronic wave functions
• Tensor-sparsity of solutions to high-dimensional elliptic partial differential equations
• Adaptive near-optimal rank tensor approximation for high-dimensional operator equations
• Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
• Gradient flow approach to geometric convergence analysis of preconditioned eigensolvers
• On the regularity of the electronic Schrödinger equation in Hilbert spaces of mixed derivatives
• The mixed regularity of electronic wave functions multiplied by explicit correlation factors
• The mixed regularity of electronic wave functions in fractional order and weighted Sobolev spaces
• Asymptotics for the approximation of wave functions by exponential sums
• Minimization of the computational labor in determining the first eigenvalues of differential operators

Cited In (18)

• Sparse grid spaces for the numerical solution of the electronic Schrödinger equation
• Wavelet approximation in weighted Sobolev spaces of mixed order with applications to the electronic Schrödinger equation
• Low-rank tensor methods for partial differential equations
• On factorization of molecular wavefunctions
• Asymptotics for the approximation of wave functions by exponential sums
• Approximating a wavefunction as an unconstrained sum of Slater determinants
• Regularity and approximability of electronic wave functions
• BestN-term approximation in electronic structure calculations. II. Jastrow factors
• BestN-term approximation in electronic structure calculations I. One-electron reduced density matrix
• Capturing the interelectron cusp using a geminal layer on an unconstrained sum of Slater determinants
• The hyperbolic cross space approximation of electronic wavefunctions
• Regularity, complexity, and approximability of electronic wavefunctions
• Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
• Polynomial approximations of electronic wave functions
• An iterative method for the solution of Laplace-like equations in high and very high space dimensions
• On the expansion of solutions of Laplace-like equations into traces of separable higher dimensional functions
• Behavior of the APSG electronic wavefunction near the electron-electron coalescence point
• On basis set optimisation in quantum chemistry

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