Sparse low rank approximation of potential energy surfaces with applications in estimation of anharmonic zero point energies and frequencies
DOI10.1007/s10910-019-01034-zzbMath1422.81181arXiv1808.02922OpenAlexW2963392399WikidataQ127730932 ScholiaQ127730932MaRDI QIDQ2322234
Prashant Rai, So Hirata, Habib N. Najm, Khachik V. Sargsyan
Publication date: 4 September 2019
Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/1808.02922
tensor decompositioncompressed sensingpotential energy surfacesGreen's function theoryhigh dimensional integrationanharmonic vibrations
General topics in linear spectral theory for PDEs (35P05) Orthogonal functions and polynomials, general theory of nontrigonometric harmonic analysis (42C05) Modal analysis in linear vibration theory (70J10) Molecular physics (81V55) Green's functions for elliptic equations (35J08)
Uses Software
Cites Work
- \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
- A non-adapted sparse approximation of PDEs with stochastic inputs
- Adaptive sparse polynomial chaos expansion based on least angle regression
- A literature survey of low-rank tensor approximation techniques
- Optimization with Sparsity-Inducing Penalties
- Tensor Spaces and Numerical Tensor Calculus
- Robust uncertainty principles: exact signal reconstruction from highly incomplete frequency information
- Near-Optimal Signal Recovery From Random Projections: Universal Encoding Strategies?
- A Practical Randomized CP Tensor Decomposition
- Numerical Challenges in the Use of Polynomial Chaos Representations for Stochastic Processes
- DIMENSIONALITY REDUCTION FOR COMPLEX MODELS VIA BAYESIAN COMPRESSIVE SENSING
- Sparse dynamics for partial differential equations
- Compressed sensing
- Efficient implementation of high dimensional model representations
- High dimensional model representations generated from low dimensional data samples. I: mp-cut-HDMR
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