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Density Functional Theory for Electron Gas and for Jellium
1Department of Physics, University of Florida , Gainesville, Florida 32611, United States.
Langmuir : the ACS Journal of Surfaces and Colloids
|July 26, 2017
Summary
Density functional theory uses system-specific functionals. This study shows exchange-correlation functionals for electron gas and jellium are identical, justifying jellium simulations for developing electron gas functionals.
Area of Science:
- Computational physics
- Quantum chemistry
- Materials science
Background:
- Density functional theory (DFT) employs universal functionals tailored to specific systems.
- Functionals for electron gas and jellium (electron gas with a uniform background) typically differ.
- Jellium models are often used to approximate functionals for real electron gases.
Purpose of the Study:
- To clarify the precise relationship between exact functionals for electron gas and jellium.
- To provide theoretical justification for using jellium models in DFT functional development.
Main Methods:
- Theoretical analysis of density functional theory.
- Comparison of exchange-correlation functionals for inhomogeneous electron gas and jellium.
Main Results:
- The exact exchange-correlation functionals for the inhomogeneous electron gas and inhomogeneous jellium are demonstrated to be the same.
- This identity holds despite differences in their general forms.
Conclusions:
- The equivalence of functionals validates the use of jellium simulations.
- Quantum Monte Carlo simulations of jellium can effectively guide the construction of accurate electron gas functionals.
- Considerations regarding the thermodynamic limit are also discussed.
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