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• W2022481312 abstract "The energy of any atom or molecule with an even number N of electrons is shown to be an exact functional of a single geminal where the functionals for both the kinetic energy and the external potential are explicitly known. We derive the foundations for geminal functional theory (GFT) through a generalized constrained search and the use of two theorems which demonstrate that all one-particle properties of atoms and molecules with even N may be parametrized by a single geminal [A. J. Coleman, Int. J. Quantum Chem. 63, 23 (1997); D. W. Smith, Phys. Rev. 147, 896 (1966)]. By generalizing constrained search to optimize the universal functionals with respect to the 2-RDM (two particle reduced density matrix) rather than the wave function, we closely connect the one-density, the 1-RDM (one-particle reduced density matrix), and the geminal functional theories with 2-RDM minimization of the energy. Constrained search with the 2-RDM emphasizes that all energy functional methods must implicitly account for the N-representability of the 2-RDM within their universal functionals. An approximate universal functional for GFT, equivalent to a variational ansatz using the antisymmetrized geminal power wave function, yields energies that are significantly better than those from Hartree–Fock and yet rigorously above the exact energy." @default.
• W2022481312 created "2016-06-24" @default.
• W2022481312 creator A5052995521 @default.
• W2022481312 date "2000-06-15" @default.
• W2022481312 modified "2023-09-24" @default.
• W2022481312 title "Geminal functional theory: A synthesis of density and density matrix methods" @default.
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• W2022481312 doi "https://doi.org/10.1063/1.481653" @default.
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