Mesh-free canonical tensor products for six-dimensional density matrix: computation of kinetic energy

DOI10.1007/S00791-016-0263-5zbMATH Open1367.65193OpenAlexW1496951998MaRDI QIDQ2363727FDOQ2363727

Authors: Sambasiva Rao Chinnamsetty, Mike Espig, Wolfgang Hackbusch 

Publication date: 26 July 2017

Published in: Computing and Visualization in Science (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s00791-016-0263-5

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zbMATH Keywords

Laplaciandensity matrixmesh-freekinetic energyelectronic structure calculationscanonical tensor productsnuclear cusps

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08)

Cites Work

• Tensor Decompositions and Applications
• Hierarchical Kronecker tensor-product approximations
• Tensor spaces and numerical tensor calculus
• Title not available (Why is that?)
• A regularized Newton method for the efficient approximation of tensors represented in the canonical tensor format
• Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
• Low-rank Kronecker-product approximation to multi-dimensional nonlocal operators I. Separable approximation of multi-variate functions
• Title not available (Why is that?)
• Tensor-product approximation to operators and functions in high dimensions
• Wavelet tensor product approximation in electronic structure calculations
• Efficient multi-scale computation of products of orbitals in electronic structure calculations
• Low-rank Kronecker-product approximation to multi-dimensional nonlocal operators II. HKT representation of certain operators
• Asymptotics for the approximation of wave functions by exponential sums
• An explicitly solvable kinetic model for semiconductors

Cited In (1)

• Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

Uses Software

• MOLPRO

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