Abstract
The authors examine the Pauli potential analytically and numerically for systems with a varying number of electrons and find that it experiences an abrupt jump when the number of electrons surpasses an integer.
Highlights
Density functional theory (DFT) [1] is the leading theoretical framework used to describe the electronic properties of matter [2,3,4,5,6,7,8,9,10,11]
density functional theory (DFT) is implemented within the Kohn-Sham (KS) approach [12], where a many-electron system of interacting electrons is described by the introduction of an auxiliary system of noninteracting electrons subject to one multiplicative potential, vKS[n](r), termed the KS potential
We explored the properties of the Pauli potential—a central quantity in orbital-free (OF) DFT and in the exact electron factorization (EEF) method
Summary
Density functional theory (DFT) [1] is the leading theoretical framework used to describe the electronic properties of matter [2,3,4,5,6,7,8,9,10,11]. One advantage of the OF-DFT approach [Eq (2)] over the KS approach [Eq (1)] is evident: one has to solve the Schrödinger equation only once and find only one eigenfunction, the square root of the density, n1/2(r), instead of finding as many KS orbitals φi(r) as the number of electrons in the system (at least). This advantage comes with a price: for Eq (2) to be of practical use in electronic structure calculations, an expression for the Pauli potential, vθ [n](r), in terms of the density, n(r), has to be known—exactly or approximately.
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