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Local density functional theory of atoms and molecules
R G Parr1, S R Gadre, L J Bartolotti
1Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27514.
Summary
This study introduces a local density functional theory for atoms and molecules. The new theory accurately predicts atomic and ionic energies, offering a simplified approach to electronic structure calculations.
Area of Science:
- Quantum Chemistry
- Computational Physics
- Theoretical Chemistry
Background:
- Accurate calculation of ground electronic states is crucial for understanding chemical behavior.
- Existing methods for electronic structure calculations can be computationally intensive.
Purpose of the Study:
- To develop a simplified local density functional theory for ground electronic states of atoms and molecules.
- To derive and validate an energy functional based on fundamental assumptions.
Main Methods:
- Generation of a local density functional theory from three core assumptions.
- Derivation of an energy functional form: E = integral(A(0)rho(2/3) + B(0)rho(4/3) + C(0)Zrho).
- Application and validation of the functional for atomic and molecular systems.
Main Results:
- The derived energy functional accurately represents electronic kinetic, electron-electron repulsion, and nucleus-electron attraction energies.
- The electron density becomes zero at a finite distance from nuclei and its contours match the bare-nuclear potential.
- A derived energy formula for fractional charges fits Hartree-Fock energies for 625 atoms and ions with a root-mean-square error of 0.0270.
Conclusions:
- The proposed local density functional theory provides a viable and accurate method for calculating ground electronic states.
- The theory offers a computationally efficient alternative for electronic structure studies.
- The model demonstrates good predictive power for both atoms and molecules.