Abstract
Recent progress in the use of Cholesky decomposition techniques within the density fitting approximation of two-electron integrals is reviewed with emphasis on the theoretical background. Special attention is paid to the fact that errors due to the density fitting approximation can be controlled by constructing auxiliary basis sets by means of Cholesky decomposition of either the entire or certain subblocks of the molecular two-electron integral matrix. Finally, the prospects of trivial linear-scaling calculation of fitting coefficients in the Cholesky decomposition-based density fitting scheme are outlined.
| Original language | English |
|---|---|
| Pages (from-to) | 1-10 |
| Journal | Theoretical Chemistry Accounts |
| Volume | 124 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - 2009 |
Bibliographical note
The information about affiliations in this record was updated in December 2015.The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
Subject classification (UKÄ)
- Theoretical Chemistry
Free keywords
- initio methods
- Ab
- Resolution of the identity
- Cholesky decomposition
- Density fitting
- Linear scaling