| Autor: |
Kurth, S., Proetto, C. R., Capelle, K. |
| Rok vydání: |
2008 |
| Předmět: |
|
| Zdroj: |
J. Chem. Theory Comput. 5, 693 (2009) |
| Druh dokumentu: |
Working Paper |
| Popis: |
Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham orbitals but also on their occupation numbers in the ground state Slater determinant. The variational calculation of the corresponding exchange-correlation potentials with the Optimized Effective Potential (OEP) method therefore also requires a variation of the occupation numbers with respect to a variation in the effective single-particle potential, which is usually not taken into account. Here it is shown under which circumstances this procedure is justified. |
| Databáze: |
arXiv |
| Externí odkaz: |
|
