Journal
PHYSICAL REVIEW B
Volume 84, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.165122
Keywords
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Funding
- Office of Naval Research
- National Science Foundation
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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.
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