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Spherically and system-averaged pair density functional theory.

¹Department of Theoretical Physics, University of Debrecen, H4032 Debrecen, Hungary. anagy@madget.atomki.hu

The Journal of Chemical Physics

|November 23, 2006

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This study simplifies density matrix functional theory by rigorously deriving a single radial equation for the ground-state pair density. This advances upon previous theories requiring multiple equations for accurate pair density generation.

Area of Science:

Quantum Chemistry
Computational Physics
Density Matrix Functional Theory

Background:

Previous theories proposed multiple radial equations for pair density.
Density matrix functional theory can reduce complex systems to two-particle problems.

Purpose of the Study:

To rigorously derive a simplified method for calculating ground-state pair density.
To present a single radial equation for pair density generation, improving upon existing models.

Main Methods:

Utilizing density matrix functional theory.
Applying a double adiabatic connection method.
Deriving a single radial equation from established theoretical frameworks.

Main Results:

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The square root of the ground-state spherically and system averaged pair density is shown to be the solution of a single radial equation.

This method offers a more direct approach compared to prior multi-equation theories.

Conclusions:

A single, simpler radial equation effectively determines the ground-state pair density.
This work provides a significant theoretical advancement in density matrix functional theory and computational chemistry.