### Abstract

A formally exact integral equation theory for the exchange-only potential Vx(r) in density functional theory was recently set up by Howard and March [I.A. Howard, N.H. March, J. Chem. Phys. 119 (2003) 5789]. It involved a 'closure' function P(r) satisfying the exact sum rule ∫P(r)dr=0. The simplest choice P(r)=0 recovers then the approximation proposed by Della Sala and Görling [F. Della Sala, A. Görling, J. Chem. Phys. 115 (2001) 5718] and by Gritsenko and Baerends [O.V. Gritsenko, E.J. Baerends, Phys. Rev. A 64 (2001) 042506]. Here, refined choices of P(r) are proposed, the most direct being based on the KLI (Krieger-Li-Iafrate) approximation. A further choice given some attention is where P(r) involves frontier orbital properties. In particular, the introduction of the LUMO (lowest unoccupied molecular) orbital, along with the energy separation between HOMO (highest occupied molecular orbital) and LUMO levels, should prove a significant step beyond current approximations to the optimized potential method, all of which involve only single-particle occupied orbitals.

Original language | English |
---|---|

Pages (from-to) | 374-378 |

Number of pages | 5 |

Journal | Physics Letters, Section A: General, Atomic and Solid State Physics |

Volume | 348 |

Issue number | 3-6 |

DOIs | |

Publication status | Published - Jan 2 2006 |

### Fingerprint

### ASJC Scopus subject areas

- Physics and Astronomy(all)

### Cite this

**Formally exact integral equation theory of the exchange-only potential in density functional theory : Refined closure approximation.** / March, N. H.; Nagy, A.

Research output: Contribution to journal › Article

*Physics Letters, Section A: General, Atomic and Solid State Physics*, vol. 348, no. 3-6, pp. 374-378. https://doi.org/10.1016/j.physleta.2005.08.035

}

TY - JOUR

T1 - Formally exact integral equation theory of the exchange-only potential in density functional theory

T2 - Refined closure approximation

AU - March, N. H.

AU - Nagy, A.

PY - 2006/1/2

Y1 - 2006/1/2

N2 - A formally exact integral equation theory for the exchange-only potential Vx(r) in density functional theory was recently set up by Howard and March [I.A. Howard, N.H. March, J. Chem. Phys. 119 (2003) 5789]. It involved a 'closure' function P(r) satisfying the exact sum rule ∫P(r)dr=0. The simplest choice P(r)=0 recovers then the approximation proposed by Della Sala and Görling [F. Della Sala, A. Görling, J. Chem. Phys. 115 (2001) 5718] and by Gritsenko and Baerends [O.V. Gritsenko, E.J. Baerends, Phys. Rev. A 64 (2001) 042506]. Here, refined choices of P(r) are proposed, the most direct being based on the KLI (Krieger-Li-Iafrate) approximation. A further choice given some attention is where P(r) involves frontier orbital properties. In particular, the introduction of the LUMO (lowest unoccupied molecular) orbital, along with the energy separation between HOMO (highest occupied molecular orbital) and LUMO levels, should prove a significant step beyond current approximations to the optimized potential method, all of which involve only single-particle occupied orbitals.

AB - A formally exact integral equation theory for the exchange-only potential Vx(r) in density functional theory was recently set up by Howard and March [I.A. Howard, N.H. March, J. Chem. Phys. 119 (2003) 5789]. It involved a 'closure' function P(r) satisfying the exact sum rule ∫P(r)dr=0. The simplest choice P(r)=0 recovers then the approximation proposed by Della Sala and Görling [F. Della Sala, A. Görling, J. Chem. Phys. 115 (2001) 5718] and by Gritsenko and Baerends [O.V. Gritsenko, E.J. Baerends, Phys. Rev. A 64 (2001) 042506]. Here, refined choices of P(r) are proposed, the most direct being based on the KLI (Krieger-Li-Iafrate) approximation. A further choice given some attention is where P(r) involves frontier orbital properties. In particular, the introduction of the LUMO (lowest unoccupied molecular) orbital, along with the energy separation between HOMO (highest occupied molecular orbital) and LUMO levels, should prove a significant step beyond current approximations to the optimized potential method, all of which involve only single-particle occupied orbitals.

UR - http://www.scopus.com/inward/record.url?scp=29144480851&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=29144480851&partnerID=8YFLogxK

U2 - 10.1016/j.physleta.2005.08.035

DO - 10.1016/j.physleta.2005.08.035

M3 - Article

VL - 348

SP - 374

EP - 378

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

SN - 0375-9601

IS - 3-6

ER -