Tensor Numerical Methods in Quantum Chemistry

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Venera Khoromskaia, "Tensor Numerical Methods in Quantum Chemistry"
English | ISBN: 3110370158 | 2018 | 297 pages | EPUB | 23 MB
The conventional numerical methods when applied to multidimensional problems suffer from the so-called "curse of dimensionality", that cannot be eliminated by using parallel architectures and high performance computing. The novel tensor numerical methods are based on a "smart" rank-structured tensor representation of the multivariate functions and operators discretized on Cartesian grids thus reducing solution of the multidimensional integral-differential equations to 1D calculations. We explain basic tensor formats and algorithms and show how the orthogonal Tucker tensor decomposition originating from chemometrics made a revolution in numerical analysis, relying on rigorous results from approximation theory. Benefits of tensor approach are demonstrated in ab-initio electronic structure calculations.

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