Approximation of the electron density of aluminium clusters in tensor-product format

DOI10.1016/J.JCP.2011.12.009MaRDI QIDQ419613zbMATH OpenOpenAlexFDO

Authors T. Blesgen, V. Gavini, V. Khoromskaia

Publication date 18 May 2012

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.jcp.2011.12.009

zbMATH Keywords

finite elementsorbital-free density functional theoryaluminium clusterselectron densitymultigrid accelerated tensor approximationTucker-type decomposition

Mathematics Subject Classification ID

Multigrid methods; domain decomposition for boundary value problems involving PDEs (65N55) PDEs in connection with quantum mechanics (35Q40) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Statistical mechanics of metals (82D35)

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Cites work

• A Multilinear Singular Value Decomposition
• Computation of the Hartree-Fock exchange by the tensor-structured methods
• Fast and accurate tensor approximation of a multivariate convolution with linear scaling in dimension
• Low rank Tucker-type tensor approximation to classical potentials
• Multigrid accelerated tensor approximation of function related multidimensional arrays
• Non-periodic finite-element formulation of Kohn-Sham density functional theory
• Non-periodic finite-element formulation of orbital-free density functional theory
• Numerical solution of the Hartree-Fock equation in multilevel tensor-structured format
• On tensor approximation of Green iterations for Kohn-Sham equations
• On the Best Rank-1 and Rank-(R₁ ,R₂ ,. . .,R_N) Approximation of Higher-Order Tensors
• Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation
• Simplicial grid refinement: On Freudenthal's algorithm and the optimal number of congruence classes
• Tensor Decompositions and Applications
• Tensor-product approximation to operators and functions in high dimensions

Cited in

(6)

• A literature survey of low-rank tensor approximation techniques
• TTDFT: a GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations
• Cross approximation in tensor electron density computations
• Computing the density of states for optical spectra of molecules by low-rank and QTT tensor approximation
• Grid-based electronic structure calculations: the tensor decomposition approach
• Fast and accurate 3D tensor calculation of the Fock operator in a general basis

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