# Exact exchange potential evaluated from occupied Kohn-Sham and Hartree-Fock solutions

@article{Cinal2011ExactEP, title={Exact exchange potential evaluated from occupied Kohn-Sham and Hartree-Fock solutions}, author={M. Cinal and Andrzej Holas}, journal={Physical Review A}, year={2011}, volume={83} }

The reported algorithm determines the exact exchange potential v{sub x} in an iterative way using energy shifts (ESs) and orbital shifts (OSs) obtained with finite-difference formulas from the solutions (occupied orbitals and their energies) of the Hartree-Fock-like equation and the Kohn-Sham-like equation, the former used for the initial approximation to v{sub x} and the latter for increments of ES and OS due to subsequent changes of v{sub x}. Thus, the need for solution of the differential…

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## References

SHOWING 1-10 OF 73 REFERENCES

### Direct mapping between exchange potentials of Hartree-Fock and Kohn-Sham schemes as origin of orbital proximity.

- PhysicsThe Journal of chemical physics
- 2010

It is found that for closed-l-shell atoms, the exact local exchange potential v(x)(r) calculated in the exchange-only Kohn-Sham (KS) scheme of the density functional theory (DFT) is very well…

### Optimized effective potential made simple: Orbital functionals, orbital shifts, and the exact Kohn-Sham exchange potential

- Physics
- 2003

The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for the OEP equation…

### Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules

- Physics
- 2001

The form of the Kohn–Sham (KS) exchange potential, which arises from the approximation that the Hartree–Fock (HF) and the exchange-only KS determinant are equal, is derived. Two related procedures to…

### Alternative derivation of an exchange-only density-functional optimized effective potential

- Physics
- 2007

An alternative derivation of the exchange-only density-functional optimized effective potential equation is given. It is shown that the localized Hartree-Fock-common energy denominator Green's…

### Relation between exchange-only optimized potential and Kohn-Sham methods with finite basis sets, and effect of linearly dependent products of orbital basis functions.

- ChemistryThe Journal of chemical physics
- 2008

It is shown that finite basis set xOEP methods only represent exact exchange-only (EXX) KS methods, i.e., proper density-functional methods, if the orbital basis set and the auxiliary basis set representing the exchange potential are balanced to each other.

### Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange.

- PhysicsPhysical review letters
- 2003

This work demonstrates that the effective potential of exchange-correlation functionals can be obtained iteratively by solving the partial differential equations for the orbital shifts that exactify the Krieger-Li-Iafrate approximation.

### Noniterative accurate algorithm for the exact exchange potential of density-functional theory

- Physics
- 2007

An algorithm for determination of the exchange potential is constructed and tested. It represents a one-step procedure based on the equations derived by Krieger, Li, and Iafrate (KLI) [Phys. Rev. A…

### Optimized effective potentials from arbitrary basis sets.

- PhysicsThe Journal of chemical physics
- 2008

The regularized OEP functional approach provides a computationally robust method to address the numerical stability issues of this often ill-posed problem and is observed to yield meaningful potentials and energies in good comparison to other (a priori balanced) finite basis OEP calculations and experimental ionization potentials.

### The asymptotic region of the Kohn-Sham exchange potential in molecules

- Physics
- 2002

The Kohn–Sham exchange potential is shown to approach on nodal surfaces of the energetically highest occupied orbital different asymptotic limits than in other regions. This leads to strong…

### Can optimized effective potentials be determined uniquely

- Mathematics
- 2001

Local (multiplicative) effective exchange potentials obtained from the linear-combination- of-atomic-orbital (LCAO) optimized effective potential (OEP) method are frequently unrealistic in that they…