Approximating a wavefunction as an unconstrained sum of Slater determinants

DOI10.1063/1.2873123zbMATH Open1153.81322arXiv0708.2896OpenAlexW3101069862MaRDI QIDQ3544646FDOQ3544646

Authors: Gregory Beylkin, Martin J. Mohlenkamp, F. Perez 

Publication date: 8 December 2008

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

Abstract: The wavefunction for the multiparticle Schr"odinger equation is a function of many variables and satisfies an antisymmetry condition, so it is natural to approximate it as a sum of Slater determinants. Many current methods do so, but they impose additional structural constraints on the determinants, such as orthogonality between orbitals or an excitation pattern. We present a method without any such constraints, by which we hope to obtain much more efficient expansions, and insight into the inherent structure of the wavefunction. We use an integral formulation of the problem, a Green's function iteration, and a fitting procedure based on the computational paradigm of separated representations. The core procedure is the construction and solution of a matrix-integral system derived from antisymmetric inner products involving the potential operators. We show how to construct and solve this system with computational complexity competitive with current methods.

Full work available at URL: https://arxiv.org/abs/0708.2896

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Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Atomic physics (81V45)

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Cited In (25)

• Richardson-Gaudin geminal wavefunctions in a Slater determinant basis
• Separation of a Slater determinant wave function with a neck structure into spatially localized subsystems
• Musings on multilinear fitting
• Low-rank tensor methods for partial differential equations
• Randomized interpolative decomposition of separated representations
• On the representation of symmetric and antisymmetric tensors
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• A general spectral method for the numerical simulation of one-dimensional interacting fermions
• Capturing the interelectron cusp using a geminal layer on an unconstrained sum of Slater determinants
• The optimization landscape for fitting a rank-2 tensor with a rank-1 tensor
• Approximation by exponential sums revisited
• Fast and accurate tensor approximation of a multivariate convolution with linear scaling in dimension
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• Greedy algorithms for high-dimensional eigenvalue problems
• Tensor-structured preconditioners and approximate inverse of elliptic operators in \(\mathbb R^{d}\)
• Variational calculus with sums of elementary tensors of fixed rank
• Semiclassical Expansion of the Slater Sum for Position Dependent Mass Distributions in <span class="cmmi-10">d </span>Dimensions
• Derivation of the differential equation for the Slater sum and of the differential virial theorem using the Wigner transform
• On representations of the Helmholtz Green's function
• Regularity of tensor product approximations to square integrable functions
• Numerical tensor calculus
• An improved lower bound for the maximal length of a multivector
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