Title of article :
Padé approximation for the polynomial representation of the correlation energy density functional
Author/Authors :
P. and Lَpez-Boada، نويسنده , , Roberto and Karasiev، نويسنده , , Valentin and Liu، نويسنده , , Shubin، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1997
Pages :
10
From page :
443
To page :
452
Abstract :
Polynomials in the one-third power of the density were recently proposed to represent approximately the correlation energy density functional [S. Liu and R.G. Parr, Phys. Rev. A 53 (1996) 2211]. Studied in the present work is a Padé-approximant in that same variable which overcomes weaknesses in the polynomial form. Numerical results for atoms and molecules show that Padé forms fairly reproduce the experimental values, and are comparable in accuracy with other commonly used local functionals for the correlation energy.
Journal title :
Chemical Physics Letters
Serial Year :
1997
Journal title :
Chemical Physics Letters
Record number :
1780853
Link To Document :
بازگشت