Title of article
Can the exchange-correlation potential of density functional theory be expressed solely in terms of HOMO and LUMO properties?
Author/Authors
Howard ، نويسنده , , I.A. and March، نويسنده , , N.H.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2005
Pages
3
From page
1
To page
3
Abstract
In a recent Letter with Ayers, we have demonstrated that the idempotent Dirac density matrix generated by any local potential V(r) can be derived in terms of HOMO and LUMO properties. Subsequently we have pointed out that the exchange-only potential Vx(r) of density functional theory can be built from the Dirac matrix γ(r1, r2) and its functional derivative δγ(r1, r2)/δρ(r). By utilizing further the equation of motion of the density matrix, we propose an answer in the affirmative to the question posed in the title of this Letter.
Journal title
Chemical Physics Letters
Serial Year
2005
Journal title
Chemical Physics Letters
Record number
1914031
Link To Document