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Physical Chemistry

City University of New York (CUNY)

Quantal density functional theory

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Wigner High-Electron-Correlation Regime Of Non-Uniform Density Systems: A Quantal-Density-Functional-Theory Study, Douglas Mortimer Achan Feb 2015

Wigner High-Electron-Correlation Regime Of Non-Uniform Density Systems: A Quantal-Density-Functional-Theory Study, Douglas Mortimer Achan

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The Wigner regime of a system of electrons in an external field is characterized by a low electron density and a high electron-interaction energy relative to the kinetic energy. The low correlation regime is in turn described by a high electron density and an electron-interaction energy smaller than the kinetic energy. The Wigner regime of a nonuniform electron density system is investigated via quantal density functional theory (QDFT). Within QDFT, the contributions of electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects are separately delineated and explicitly defined. The nonuniform electron density system studied is that …