Density scaling and virial theorem |
| |
| Authors: | Á Nagy |
| |
| Institution: | 1. Department of Theoretical Physics, University of Debrecen, Debrecen, Hungaryanagy@madget.atomki.hu |
| |
| Abstract: | The virial theorem, the Levy–Perdew relation and the differential virial theorem are derived for density–scaled Kohn–Sham systems. Earlier it was shown that there exists a value of the scaling factor for which the correlation energy disappears and we should treat only exchange for which a simple approximation was proposed. The new Levy–Perdew relation is applied to judge the quality of this approximation. |
| |
| Keywords: | density scaling virial theorem differential virial theorem |
|
|
