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Wigner High Electron Correlation Regime in Nonuniform Electron Density Systems: Kinetic and Correlation-Kinetic
Doug Achan1, Lou Massa1, Viraht Sahni1
1The Graduate School of the City University of New York, 365 Fifth Avenue, New York, NY 10016.
Computational & Theoretical Chemistry
|January 11, 2019
Summary
In the Wigner regime, electron interactions dominate kinetic energy. A new
Area of Science:
- Quantum mechanics
- Condensed matter physics
- Computational chemistry
Background:
- The Wigner high electron correlation regime is defined by electron-interaction energy exceeding kinetic energy.
- Understanding electron behavior in this regime is crucial for predicting material properties.
Purpose of the Study:
- To investigate the behavior of kinetic energy density in nonuniform electron systems within the Wigner regime.
- To elucidate the fundamental reasons behind the reduced kinetic energy fraction in this regime.
- To quantify the impact of electron correlations on kinetic and total energies.
Main Methods:
- Application of the 'quantal Newtonian' first law to nonuniform electron density systems.
- Utilizing quantal density functional theory (QDFT).
Main Results:
- Discovery of 'quantal compression' of kinetic energy density in the Wigner regime.
- Explanation for why kinetic energy is a smaller fraction of total energy compared to the low correlation regime.
- Demonstration of significant correlation-kinetic effects contributing to both kinetic and total energies.
Conclusions:
- The Wigner regime is characterized not only by high electron-interaction energy but also by substantial correlation-kinetic energy.
- This finding provides a deeper understanding of electron correlation effects in dense electron systems.
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