Compressed sparse tensor based quadrature for vibrational quantum mechanics integrals

DOI10.1016/J.CMA.2018.02.026MaRDI QIDQ1985519zbMATH OpenOpenAlexWikidataFDO

Authors Yanyan Li

Publication date 7 April 2020

Published in Computer Methods in Applied Mechanics and Engineering (Search for Journal in Brave)

Full work available at URL https://www.osti.gov/biblio/1429500

zbMATH Keywords

high dimensionalsparse approximationquadraturelow rankquantum chemistrytensor approximation

Mathematics Subject Classification ID

Signal theory (characterization, reconstruction, filtering, etc.) (94A12) Numerical integration (65D30)

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Cites work

• A least-squares method for sparse low rank approximation of multivariate functions
• A literature survey of low-rank tensor approximation techniques
• A non-adapted sparse approximation of PDEs with stochastic inputs
• Adaptive sparse polynomial chaos expansion based on least angle regression
• Compressed sensing
• Least angle regression. (With discussion)
• Near-Optimal Signal Recovery From Random Projections: Universal Encoding Strategies?
• Non-intrusive low-rank separated approximation of high-dimensional stochastic models
• Optimization with sparsity-inducing penalties
• Polynomial meta-models with canonical low-rank approximations: numerical insights and comparison to sparse polynomial chaos expansions
• Robust uncertainty principles: exact signal reconstruction from highly incomplete frequency information
• Tensor Decompositions and Applications
• Tensor spaces and numerical tensor calculus
• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations

Cited in

(3)

• A data-driven framework for sparsity-enhanced surrogates with arbitrary mutually dependent randomness
• Sparse low rank approximation of potential energy surfaces with applications in estimation of anharmonic zero point energies and frequencies
• A physically motivated sparse cubature scheme with applications to molecular density-functional theory

Describes a project that uses

Uses Software

• NWChem

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