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Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
| File | Description | Size | Format | |
|---|---|---|---|---|
 ndmh_forces.pdf | Published version | 473.76 kB | Adobe PDF | View/Open |
| Title: | Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals |
| Authors: | Hine, NDM Robinson, M Haynes, PD Skylaris, C-K Payne, MC Mostofi, AA |
| Item Type: | Journal Article |
| Issue Date: | 2-May-2011 |
| URI: | http://hdl.handle.net/10044/1/15407 |
| DOI: | http://dx.doi.org/10.1103/PhysRevB.83.195102 |
| ISSN: | 1098-0121 |
| Publisher: | AMER PHYSICAL SOC |
| Journal / Book Title: | PHYSICAL REVIEW B |
| Volume: | 83 |
| Issue: | 19 |
| Copyright Statement: | © 2011 American Physical Society. |
| Publication Status: | Published |
| Appears in Collections: | Materials |