Density functional theory optimized effective potential

Petersilka, M., Gossmann, U. J., Gross, E. K. U., 1998, Time Dependent Optimized Effective Potential in the Linear Response Regime in Electronic Density Functional Theory. Recent Progress and New Directions, Dobson, J. F., Vignale, G., Das, M. P. (eds.), Plenum Press, New York. 

Krieger JB, Li Y, Iafrate GJ (1992a) Systematic approximations to the optimized effective potential Application to orbital-density-functional theory, Phys Rev A, 46 5453-5458... 

Garza J, Nichols JA, Dixon DA (2000) The optimized effective potential and the self-interaction correction in density functional theory Application to molecules, J Chem Phys, 112 7880-7890... 

O. A. von Lilienfeld, I. Tavernelli, U. Rothhsberger, and D. Sebastiani (2004) Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory. Phys. Rev. Lett. 93, p. 153004... 

Kohn and Sham took E c as a functional of the density p. An alternative procedure, the optimized effective potential (OEP) method, takes as a functional of the occupied KS orbitals, in the hope that this will make it easier to develop accurate functionals. The OEP method leads to equations that are hard to solve. Kreiger, Li and lafrate (KLI) developed an accurate approximation to the OEP equations, thereby making them easier to deal with, and the KLI method has given good results in DF calculations on atoms [J. B. Krieger, Y. li, and G. I. lafrate in E. K U. Gross and R. M. Dreizler (eds.). Density Functional Theory, Plenum, 1995, pp. 191-216]. 

Volkov, A., Koritsanszky, T, and Coppens, P. [2004]. Combination of the exact potential and multipole methods [EP/MM] for evaluation of intermolecular electrostatic interaction enei ies with pseudoatom representation of molecular electron densities, Chem. Phys. Lett 391, pp. 170-175, dol 10.1016/j.cplett.2004.04.097. von Lilienfeld, 0. A., Tavernelli, 1., Rothlisberger, U., and Sebastian , D. [2004]. Optimization of effective atom centered potentials for London dispersion forces in density functional theory, Phys. Rev. Lett 93,15, p. 153004. 

Hartree-Fock Optimized Effective Potential Theory, Density Functional Theory... 

A second distinct approximation to /xc is in terms of its (usually) dominant exchange contribution. A highly accurate approximation to the exact exchange-only equations of ground-state density functional theory (the optimized effective potential equations) was introduced by Krieger, Li, and lafrate. This approximation has been extended to the time-dependent case ... 

Time-dependent optimized effective potential in the linear response regime, M. Petersilka, U.J. Gossmann, and E.K.U. Gross, in Electronic Density Functional Theory Recent Progress and New Directions, eds. J.F. Dobson, G. Vignale, and M.P. Das (Plenum, NY, 1998). 

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