Geminal functional theory

D. A. Mazziotti, Geminal functional theory a synthesis of density and density matrix methods. J. Chem. Phys. 112, 10125 (2000). D. A. Mazziotti, Energy functional of the one-particle reduced density matrix a geminal approach, Chem. Phys. Lett. 338, 323 (2001). 

Another route to construction of the approximate 1-RDM functional involves employment of expressions for E and D afforded by some size-consistent formalism of electronic structure theory. Mazziotti [42] proposed a geminal functional theory (GET) where an antisymmetric two-particle function (geminal) serves as the fundamental parameter. The one-matrix-geminal relationship allowed him to define a D-based theory from GET [43]. He generalized Levy s constrained search to optimize the universal functionals with respect to 2-RDMs rather than wavefunctions. 

As in density functional theory, the functional W is unknown but can be approximated by restricting or expanding the set of positive semidefinite matrices D. The SOAGP, SSG, and AGP methods represent true geminal functional theories in this sense as they restrict the set of A-representable... 

Geminal functional theory is a very promising research area. The different varieties of antisymmetrized products are very flexible and inherently handle difficult problems, like multideterminantal molecules. The computational effort is low compared to the quality of the solutions. The perturbation theoretical approach to SSG should essentially be possible for AGP and UAGP as well. The formal definition of GFT is a flexible framework that opens up many new opportunities for exploring the nature of solutions to the Schrodinger equation. 

D. A. Mazziotti, Geminal functional theory a synthesis of density and density matrix methods. J. Chem. Phys. 112, 10125 (2000). 

Excited states (vertical) Solvent effects ESR Solid state dynamics Infinite systems Geminal functional theory... 

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