Effective local potentials for orbital-dependent density functionals.
Practicality of the Kohn-Sham density functional scheme for orbital-dependent functionals hinges on the availability of an efficient procedure for constructing local exchange-correlation potentials in finite basis sets. We have shown recently that the optimized effective potential (OEP) method, commonly used for this purpose, is not free from difficulties. Here we propose a robust alternative to OEPs, termed effective local potentials (ELPs), based on minimizing the variance of the difference between a given nonlocal potential and its desired local counterpart. The ELP method is applied to the exact-exchange-only problem and shown to be promising for overcoming troubles with OEPs.
Staroverov
Viktor N
VN
Department of Chemistry, Rice University, Houston, TX 77005, USA.
Scuseria
Gustavo E
GE
Davidson
Ernest R
ER