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M. Piris A natural orbital functional based on an explicit approach of the two-electron cumulant International Journal of Quantum Chemistry 113

Version of Record online: 23 FEB 2012 | DOI: 10.1002/qua.24020

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An alternative to density functional theory and wave-function methods lies in the development of a functional theory based on natural orbitals and their occupation numbers. In this work, a review of the PNOFi (i = 1 − 5) series of functionals is presented. These functionals are based on the cummulant expansion to reconstruct the two-particle density matrix in terms of the one-particle density matrix. This article is an overall assessment of PNOFi with emphasis on their weaknesses and strengths.

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