To avoid the difficult-to-solve optimized effective potential (OEP) integral equation, we introduce an efficient direct minimization scheme for performing OEP calculations within Kohn-Sham density functional theory (KS-DFT). We reformulated the functional derivative of the total energy with respect to the KS effective potential in terms of efficient finite differences. Our method only uses the orbitals involved in the construction of the KS exchange-correlation functionals. We demonstrate our scheme by performing exact-exchange OEP for sodium clusters, in which only occupied KS orbitals are needed to obtain the OEP. Our efficient direct minimization scheme should aid future development of orbital-dependent density functionals and render OEP to be a practical choice for various applications.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Oct 24 2011|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics