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Discontinuous Behavior of the Pauli Potential in Density Functional Theory as a Function of the Electron Number
[post]
2019
unpublished
<div>The Pauli potential is an essential quantity in orbital-free density-functional theory (DFT) and in the exact electron factorization (EEF) method for many-electron systems. Knowledge of the Pauli potential allows the description of a system relying on the density alone, without the need to calculate the orbitals.</div><div>In this work we explore the behavior of the exact Pauli potential in finite systems as a function of the number of electrons, employing the ensemble approach in DFT.
doi:10.26434/chemrxiv.9902582.v1
fatcat:yje7xrwdwnbwnf7sgzy6iyejka