Abstract
An Accelerated Block Preconditioned Gradient (ABPG) method is proposed to solve electronic structure problems in Density Functional Theory. This iterative algorithm is designed to solve directly the non-linear Kohn-Sham equations for accurate discretization schemes involving a large number of degrees of freedom. It makes use of an acceleration scheme similar to what is known as RMM-DIIS in the electronic structure community. The method is illustrated with examples of convergence for large scale applications using a finite difference discretization and multigrid preconditioning.
| Original language | English |
|---|---|
| Pages (from-to) | 441-452 |
| Number of pages | 12 |
| Journal | Journal of Computational Physics |
| Volume | 229 |
| Issue number | 2 |
| DOIs | |
| State | Published - Jan 20 2010 |
| Externally published | Yes |
Funding
This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and was supported by the Office of Science, US Department of Energy, SciDAC Grant DE-FC02-06ER46262 . The author would also like to thank the referees for their useful comments which helped improve the manuscript considerably.
| Funders | Funder number |
|---|---|
| US Department of Energy | |
| Office of Science | DE-FC02-06ER46262 |
| Lawrence Livermore National Laboratory | DE-AC52-07NA27344 |
Keywords
- Block Preconditioned Gradient
- Density Functional Theory
- Kohn-Sham equations