Tensor numerical methods in quantum chemistry
From MaRDI portal
Multilinear algebra, tensor calculus (15A69) Research exposition (monographs, survey articles) pertaining to numerical analysis (65-02) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Computational methods for problems pertaining to biology (92-08) Chemistry (92Exx)
Recommendations
- Tensor decomposition in electronic structure calculations on 3D Cartesian grids
- Tensor numerical methods for multidimensional PDEs: theoretical analysis and initial applications
- Tensor numerical methods in scientific computing
- Black-box Hartree-Fock solver by tensor numerical methods
- Fast and accurate 3D tensor calculation of the Fock operator in a general basis
Cites work
Cited in
(38)- Compressed sparse tensor based quadrature for vibrational quantum mechanics integrals
- Range-separated tensor decomposition of the discretized Dirac delta and elliptic operator inverse
- 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
- Regularization of Poisson-Boltzmann-type equations with singular source terms using the range-separated tensor format
- Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry
- Low-rank tensor representation of Slater-type and hydrogen-like orbitals.
- Computing the density of states for optical spectra of molecules by low-rank and QTT tensor approximation
- Low-rank tensor methods for partial differential equations
- Tensor decomposition in electronic structure calculations on 3D Cartesian grids
- Approximation in the extended functional tensor train format
- Inversion symmetry of singular values and a new orbital ordering method in tensor train approximations for quantum chemistry
- Black-box Hartree-Fock solver by tensor numerical methods
- Fast bilinear algorithms for symmetric tensor contractions
- Input-tailored system-theoretic model order reduction for quadratic-bilinear systems
- Tensor numerical methods for multidimensional PDEs: theoretical analysis and initial applications
- Wavelet tensor product approximation in electronic structure calculations
- Prospects of tensor-based numerical modeling of the collective electrostatics in many-particle systems
- Fast and accurate 3D tensor calculation of the Fock operator in a general basis
- Tensor product method for fast solution of optimal control problems with fractional multidimensional Laplacian in constraints
- Using the Tensor-Train Approach to Solve the Ground-State Eigenproblem for Hydrogen Molecules
- Numerical solution of the Hartree-Fock equation by multilevel tensor-structured methods
- Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals
- Iterative algorithms for the post-processing of high-dimensional data
- Geometric Methods on Low-Rank Matrix and Tensor Manifolds
- Numerical solution of the Hartree-Fock equation in multilevel tensor-structured format
- Multigrid accelerated tensor approximation of function related multidimensional arrays
- Tensor-structured factorized calculation of two-electron integrals in a general basis
- Solution decomposition for the nonlinear Poisson-Boltzmann equation using the range-separated tensor format
- Fast tensor method for summation of long-range potentials on 3D lattices with defects.
- Range-separated tensor format for many-particle modeling
- Robust Alternating Direction Implicit Solver in Quantized Tensor Formats for a Three-Dimensional Elliptic PDE
- Editorial. Tensor numerical methods: actual theory and recent applications
- Singular value decomposition in Sobolev spaces. I
- Reducing swamp behavior for the canonical polyadic decomposition problem by rank-1 freezing
- Computation of the Hartree-Fock exchange by the tensor-structured methods
- Efficient randomized tensor-based algorithms for function approximation and low-rank kernel interactions
- Grid-based lattice summation of electrostatic potentials by assembled rank-structured tensor approximation
Describes a project that uses
Uses Software
This page was built for publication: Tensor numerical methods in quantum chemistry
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2797124)
