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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
Summary
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:
- 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.
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