Tensor decomposition in electronic structure calculations on 3D Cartesian grids
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discrete convolutionHartree-Fock equationorthogonal adaptive tensor-product basisTucker-type tensor decomposition
Computational methods for sparse matrices (65F50) Multilinear algebra, tensor calculus (15A69) Iterative numerical methods for linear systems (65F10) PDEs in connection with quantum mechanics (35Q40) Spectral, collocation and related methods for boundary value problems involving PDEs (65N35) Statistical mechanics of semiconductors (82D37)
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Cites work
- scientific article; zbMATH DE number 3584841 (Why is no real title available?)
- scientific article; zbMATH DE number 976329 (Why is no real title available?)
- Algorithms for Numerical Analysis in High Dimensions
- Concepts of data-sparse tensor-product approximation in many-particle modelling
- Efficient convolution with the Newton potential in \(d\) dimensions
- Handbook of Numerical Analysis X. Special volume: Computational chemistry.
- Hierarchical Kronecker tensor-product approximations
- Low rank Tucker-type tensor approximation to classical potentials
- Low-rank Kronecker-product approximation to multi-dimensional nonlocal operators I. Separable approximation of multi-variate functions
- Multigrid accelerated tensor approximation of function related multidimensional arrays
- Numerical operator calculus in higher dimensions
- On tensor approximation of Green iterations for Kohn-Sham equations
- On the Best Rank-1 and Rank-(R1 ,R2 ,. . .,RN) Approximation of Higher-Order Tensors
- Rank-one approximation to high order tensors
- Structured Rank-(r1, . . . , rd) Decomposition of Function-related Tensors in R_D
- Tensor-product approximation to operators and functions in high dimensions
- Tucker Dimensionality Reduction of Three-Dimensional Arrays in Linear Time
Cited in
(35)- Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals
- Inversion symmetry of singular values and a new orbital ordering method in tensor train approximations for quantum chemistry
- Tensor decompositions for the bubbles and cube numerical framework
- Superfast Fourier transform using QTT approximation
- A low-rank approach to the computation of path integrals
- A bond order dissection ANOVA approach for efficient electronic structure calculations
- Efficient multi-scale computation of products of orbitals in electronic structure calculations
- Block circulant and Toeplitz structures in the linearized Hartree-Fock equation on finite lattices: tensor approach
- Approximation of the electron density of aluminium clusters in tensor-product format
- Multigrid accelerated tensor approximation of function related multidimensional arrays
- Black-box Hartree-Fock solver by tensor numerical methods
- Mesh-free canonical tensor products for six-dimensional density matrix: computation of kinetic energy
- Numerical solution of the Hartree-Fock equation in multilevel tensor-structured format
- A literature survey of low-rank tensor approximation techniques
- Tensor numerical methods in quantum chemistry
- Fast truncation of mode ranks for bilinear tensor operations
- Tensor-structured preconditioners and approximate inverse of elliptic operators in \(\mathbb R^{d}\)
- Low-rank quadrature-based tensor approximation of the Galerkin projected Newton/Yukawa kernels
- Fast and accurate tensor approximation of a multivariate convolution with linear scaling in dimension
- Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost
- Concepts of data-sparse tensor-product approximation in many-particle modelling
- Wavelet tensor product approximation in electronic structure calculations
- Tensor numerical methods for multidimensional PDEs: theoretical analysis and initial applications
- QTT representation of the Hartree and exchange operators in electronic structure calculations
- Low-rank tensor methods for partial differential equations
- Tensor-structured factorized calculation of two-electron integrals in a general basis
- Using the Tensor-Train Approach to Solve the Ground-State Eigenproblem for Hydrogen Molecules
- Fast low‐rank approximations of multidimensional integrals in ion‐atomic collisions modelling
- Cross approximation in tensor electron density computations
- Fast multidimensional convolution in low-rank tensor formats via cross approximation
- Constructive representation of functions in low-rank tensor formats
- Computing the density of states for optical spectra of molecules by low-rank and QTT tensor approximation
- On tensor approximation of Green iterations for Kohn-Sham equations
- 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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