Tensor numerical methods in quantum chemistry
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" ra...
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| Формат: | Электронная книга |
| Язык: | English |
| Публикация: |
Berlin ; Boston
De Gruyter,
[2018]
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| Предметы: | |
| Online-ссылка: | EBSCOhost Перейти в каталог НБ ТГУ |
Оглавление:
- Frontmatter
- Contents
- 1. Introduction
- 2. Rank-structured formats for multidimensional tensors
- 3. Rank-structured grid-based representations of functions in ℝd
- 4. Multiplicative tensor formats in ℝd
- 5. Multidimensional tensor-product convolution
- 6. Tensor decomposition for analytic potentials
- 7. The Hartree-Fock equation
- 8. Multilevel grid-based tensor-structured HF solver
- 9. Grid-based core Hamiltonian
- 10. Tensor factorization of grid-based two-electron integrals
- 11. Fast grid-based Hartree-Fock solver by factorized TEI
- 12. Calculation of excitation energies of molecules
- 13. Density of states for a class of rank-structured matrices
- 14. Tensor-based summation of long-range potentials on finite 3D lattices
- 15. Range-separated tensor format for many-particle systems
- Bibliography
- Index