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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Bibliographic Details
Call Number:Libro Electrónico
Main Authors: Khoromskaia, Venera (Author), Khoromskij, Boris N. (Author)
Format: Electronic eBook
Language:Inglés
Published: Berlin ; Boston : De Gruyter, [2018]
Subjects:
Calculus of tensors.
Tensor algebra.
Quantum chemistry.
Tensornumerische Methoden.
Calcul tensoriel.
Algèbre tensorielle.
Chimie quantique.
MATHEMATICS > Calculus.
MATHEMATICS > Mathematical Analysis.
Online Access:Texto completo
Table of Contents:
  • 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

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