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

DOI10.1007/S00791-016-0263-5MaRDI QIDQ2363727zbMATHOpenAlexFDO

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

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)

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Cites work

• scientific article; zbMATH DE number 6014599 (Why is no real title available?)
• scientific article; zbMATH DE number 671792 (Why is no real title available?)
• 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
• An explicitly solvable kinetic model for semiconductors
• Asymptotics for the approximation of wave functions by exponential sums
• Efficient multi-scale computation of products of orbitals in electronic structure calculations
• Hierarchical Kronecker tensor-product approximations
• Low-rank Kronecker-product approximation to multi-dimensional nonlocal operators I. Separable approximation of multi-variate functions
• Low-rank Kronecker-product approximation to multi-dimensional nonlocal operators II. HKT representation of certain operators
• Tensor Decompositions and Applications
• Tensor spaces and numerical tensor calculus
• Tensor-product approximation to operators and functions in high dimensions
• Wavelet tensor product approximation in electronic structure calculations

Cited in

(1)

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

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Uses Software

• MOLPRO

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