Publication Abstracts
Wilson 1978
Wilson, S., 1978: Diagrammatic many-body perturbation expansion for atoms and molecules: III. Third-order ring energies. Comput. Phys. Commun., 14, 91-98, doi:10.1016/0010-4655(78)90052-8.
In addition to providing an attractive description of electron correlation effects in atoms and molecules, the diagrammatic many-body perturbation expansion through third-order in the energy forms the basis of a non-iterative and computationally efficient algorithm for electronic structure calculations to an accuracy beyond that afforded by the Hartree-Fock independent electron model. In this paper a program for calculating the third-order hole-particle, or ring, energy is presented. Programs for calculating the second-order energy and third-order hole-hole and particle-particle energies have been described in a previous paper. The evaluation of all terms through third-order enables an upper bound to the energy to be obtained and the [2/1] Padé approximant to the energy constructed. The latter has certain desir- able invariance properties which are not shared by the usual Taylor series.
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BibTeX Citation
@article{wi09200l,
author={Wilson, S.},
title={Diagrammatic many-body perturbation expansion for atoms and molecules: III. Third-order ring energies},
year={1978},
journal={Computer Physics Communications},
volume={14},
pages={91--98},
doi={10.1016/0010-4655(78)90052-8},
}
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RIS Citation
TY - JOUR ID - wi09200l AU - Wilson, S. PY - 1978 TI - Diagrammatic many-body perturbation expansion for atoms and molecules: III. Third-order ring energies JA - Comput. Phys. Commun. JO - Computer Physics Communications VL - 14 SP - 91 EP - 98 DO - 10.1016/0010-4655(78)90052-8 ER -
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