The size-extensitivity of correlation energy estimators based on effective characteristic polynomials
Homeier, Herbert H. H.
arXiv, 9704004 / Harvested from arXiv
Text on arXiv
Estimators $\Pi n$ for the correlation energy can be computed as roots of effective characteristic polynomials of degree $n$. The coefficients of these polynomials are derived from the terms of the perturbation series of the energy. From a fourth-order M{\o}ller-Plesset (MP4) calculation one can calculate with negligible effort a size-extensive estimator $\Pi 2$ that is in many cases much closer to the full CI correlation energy of the ground state than the MP4 value. [H.H.H. Homeier, J. Mol. Struct. (Theochem) 366, 161 (1996)] Here, we prove that the estimators $\Pi n$ for $n>2$ are size-extensive if they are calculated from the MP series.
Publié le : 1997-04-08
Classification:  Physics - Chemical Physics,  Mathematical Physics,  Mathematics - Numerical Analysis,  Physics - Computational Physics 
@article{9704004,
     author = {Homeier, Herbert H. H.},
     title = {The size-extensitivity of correlation energy estimators based on
  effective characteristic polynomials},
     journal = {arXiv},
     volume = {1997},
     number = {0},
     year = {1997},
     language = {en},
     url = {http://dml.mathdoc.fr/item/9704004}
}

Homeier, Herbert H. H. The size-extensitivity of correlation energy estimators based on
  effective characteristic polynomials. arXiv, Tome 1997 (1997) no. 0, . http://gdmltest.u-ga.fr/item/9704004/