Name
Abstract | ||
|---|---|---|
Within the linearized augmented plane-wave method for electronic structure calculations, a force expression was derived for such exchange–correlation energy functionals that lead to orbital-dependent potentials (e.g., LDA+U or hybrid methods). The forces were implemented into the WIEN2k code and were tested on systems containing strongly correlated d and f electrons. The results show that the expression leads to accurate atomic forces. |
Year | DOI | Venue |
|---|---|---|
2008 | 10.1016/j.cpc.2008.06.015 | Computer Physics Communications |
Keywords | Field | DocType |
61.50.-f,71.15.Mb,71.27.+a | Mathematical optimization,Electronic structure,WIEN2k,Density functional theory,Strongly correlated material,Classical mechanics,Mathematics,Electron | Journal |
Volume | Issue | ISSN |
179 | 11 | 0010-4655 |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
6 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Fabien Tran | 1 | 0 | 0.68 |
| Jan Kuneš | 2 | 7 | 2.71 |
| Pavel Novák | 3 | 1 | 1.07 |
| Peter Blaha | 4 | 2 | 1.46 |
| Laurence D. Marks | 5 | 0 | 0.34 |
| Karlheinz Schwarz | 6 | 0 | 1.69 |