Title of article :
Laurent series expansions in density functional theory
Author/Authors :
Alexander Wang، نويسنده , , Yan and Liu، نويسنده , , Shubin and Parr، نويسنده , , Robert G.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1997
Pages :
9
From page :
14
To page :
22
Abstract :
It is shown that various energy functionals in density functional theory, including the total correlation functional Ec[ϱ], its kinetic-energy component Tc[ϱ], and its electron-electron repulsion component Vc[ϱ], can be expanded to good accuracy in Laurent series in terms of a common set of homogeneous functionals of different specific degrees in coordinate scaling: …, (1 + n), …, 2, 1, 0, −1, − 2, …, (1 - n), … From the asymptotic behavior of the Kohn-Sham effective potential, it is further argued that the local approximation to such Laurent series requires a complete truncation of the Taylor-like component of the Laurent series, and the remaining series are combinations of functionals 〈ϱκ〈 homogeneous in ϱ of degrees k = 4/3, 5/3, 2, 7/3, …, (4 + n)/3, …. Numerical results on atoms confirm the soundness of this theory. Several exact integro-differential relations are derived within the adiabatic connection formulation.
Journal title :
Chemical Physics Letters
Serial Year :
1997
Journal title :
Chemical Physics Letters
Record number :
1779903
Link To Document :
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