dorsal/arxiv
View SchemaThe size-extensitivity of correlation energy estimators based on effective characteristic polynomials
| Authors | Herbert H. H. Homeier |
|---|---|
| Categories | |
| ArXiv ID | physics/9704004 |
| URL | https://arxiv.org/abs/physics/9704004 |
| Journal | J. Mol. Struct. (Theochem) 419, 29 (1997) |
Abstract
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.
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"abstract": "Estimators $\\Pi n$ for the correlation energy can be computed as roots of\neffective characteristic polynomials of degree $n$. The coefficients of these\npolynomials are derived from the terms of the perturbation series of the\nenergy. From a fourth-order M{\\o}ller-Plesset (MP4) calculation one can\ncalculate with negligible effort a size-extensive estimator $\\Pi 2$ that is in\nmany cases much closer to the full CI correlation energy of the ground state\nthan the MP4 value. [H.H.H. Homeier, J. Mol. Struct. (Theochem) 366, 161\n(1996)] Here, we prove that the estimators $\\Pi n$ for $n\u003e2$ are size-extensive\nif they are calculated from the MP series.",
"arxiv_id": "physics/9704004",
"authors": [
"Herbert H. H. Homeier"
],
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"physics.chem-ph",
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"journal_ref": "J. Mol. Struct. (Theochem) 419, 29 (1997)",
"title": "The size-extensitivity of correlation energy estimators based on effective characteristic polynomials",
"url": "https://arxiv.org/abs/physics/9704004"
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